[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (3R,5S)-3,5-dimethylpiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 4-methyl-3-oxopiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] piperidine-1-carboxylate

C64H89Cl3N8O16S6 — CID 158231191

IUPAC[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (3R,5S)-3,5-dimethylpiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 4-methyl-3-oxopiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] piperidine-1-carboxylate
SMILESCN1CCN(C(=O)OC2([C@H]3COC[C@@H](CC4CC4)N3S(=O)(=O)c3ccc(Cl)s3)CC2)CC1=O.C[C@@H]1CN(C(=O)OC2([C@H]3COC[C@@H](CC4CC4)N3S(=O)(=O)c3ccc(Cl)s3)CC2)C[C@H](C)N1.O=C(OC1([C@H]2COC[C@@H](CC3CC3)N2S(=O)(=O)c2ccc(Cl)s2)CC1)N1CCCCC1
InChIInChI=1S/C22H32ClN3O5S2.C21H28ClN3O6S2.C21H29ClN2O5S2/c1-14-10-25(11-15(2)24-14)21(27)31-22(7-8-22)18-13-30-12-17(9-16-3-4-16)26(18)33(28,29)20-6-5-19(23)32-20;1-23-8-9-24(11-18(23)26)20(27)31-21(6-7-21)16-13-30-12-15(10-14-2-3-14)25(16)33(28,29)19-5-4-17(22)32-19;22-18-6-7-19(30-18)31(26,27)24-16(12-15-4-5-15)13-28-14-17(24)21(8-9-21)29-20(25)23-10-2-1-3-11-23/h5-6,14-18,24H,3-4,7-13H2,1-2H3;4-5,14-16H,2-3,6-13H2,1H3;6-7,15-17H,1-5,8-14H2/t14-,15+,17-,18-;15-,16-;16-,17-/m111/s1
InChIKeyGEKCITZJNHBRRC-USLOSKJRSA-N
MW1525.22 g/mol
LogP9.83
Rot. Bonds18

About [1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (3R,5S)-3,5-dimethylpiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 4-methyl-3-oxopiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] piperidine-1-carboxylate

[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (3R,5S)-3,5-dimethylpiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 4-methyl-3-oxopiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] piperidine-1-carboxylate (PubChem CID 158231191) has the molecular formula C64H89Cl3N8O16S6 and a molecular weight of 1525.22 g/mol. Its IUPAC name is [1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (3R,5S)-3,5-dimethylpiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 4-methyl-3-oxopiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] piperidine-1-carboxylate.

Molecular Properties

Compound Name[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (3R,5S)-3,5-dimethylpiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 4-methyl-3-oxopiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] piperidine-1-carboxylate
PubChem CID158231191
Molecular FormulaC64H89Cl3N8O16S6
Molecular Weight1525.22 g/mol
Exact Mass1522.38
IUPAC Name[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (3R,5S)-3,5-dimethylpiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 4-methyl-3-oxopiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] piperidine-1-carboxylate
SMILESCN1CCN(C(=O)OC2([C@H]3COC[C@@H](CC4CC4)N3S(=O)(=O)c3ccc(Cl)s3)CC2)CC1=O.C[C@@H]1CN(C(=O)OC2([C@H]3COC[C@@H](CC4CC4)N3S(=O)(=O)c3ccc(Cl)s3)CC2)C[C@H](C)N1.O=C(OC1([C@H]2COC[C@@H](CC3CC3)N2S(=O)(=O)c2ccc(Cl)s2)CC1)N1CCCCC1
InChIInChI=1S/C22H32ClN3O5S2.C21H28ClN3O6S2.C21H29ClN2O5S2/c1-14-10-25(11-15(2)24-14)21(27)31-22(7-8-22)18-13-30-12-17(9-16-3-4-16)26(18)33(28,29)20-6-5-19(23)32-20;1-23-8-9-24(11-18(23)26)20(27)31-21(6-7-21)16-13-30-12-15(10-14-2-3-14)25(16)33(28,29)19-5-4-17(22)32-19;22-18-6-7-19(30-18)31(26,27)24-16(12-15-4-5-15)13-28-14-17(24)21(8-9-21)29-20(25)23-10-2-1-3-11-23/h5-6,14-18,24H,3-4,7-13H2,1-2H3;4-5,14-16H,2-3,6-13H2,1H3;6-7,15-17H,1-5,8-14H2/t14-,15+,17-,18-;15-,16-;16-,17-/m111/s1
InChIKeyGEKCITZJNHBRRC-USLOSKJRSA-N
XLogP9.83
TPSA260.79 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001525.22
LogP ≤ 59.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (3R,5S)-3,5-dimethylpiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 4-methyl-3-oxopiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (3R,5S)-3,5-dimethylpiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 4-methyl-3-oxopiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] piperidine-1-carboxylate?
The IUPAC name of [1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (3R,5S)-3,5-dimethylpiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 4-methyl-3-oxopiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] piperidine-1-carboxylate (CID 158231191) is [1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (3R,5S)-3,5-dimethylpiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 4-methyl-3-oxopiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] piperidine-1-carboxylate.
What is the SMILES notation for [1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (3R,5S)-3,5-dimethylpiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 4-methyl-3-oxopiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] piperidine-1-carboxylate?
The canonical SMILES for [1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (3R,5S)-3,5-dimethylpiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 4-methyl-3-oxopiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] piperidine-1-carboxylate is CN1CCN(C(=O)OC2([C@H]3COC[C@@H](CC4CC4)N3S(=O)(=O)c3ccc(Cl)s3)CC2)CC1=O.C[C@@H]1CN(C(=O)OC2([C@H]3COC[C@@H](CC4CC4)N3S(=O)(=O)c3ccc(Cl)s3)CC2)C[C@H](C)N1.O=C(OC1([C@H]2COC[C@@H](CC3CC3)N2S(=O)(=O)c2ccc(Cl)s2)CC1)N1CCCCC1.
What is the InChIKey of [1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (3R,5S)-3,5-dimethylpiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 4-methyl-3-oxopiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] piperidine-1-carboxylate?
The InChIKey is GEKCITZJNHBRRC-USLOSKJRSA-N. The full InChI is InChI=1S/C22H32ClN3O5S2.C21H28ClN3O6S2.C21H29ClN2O5S2/c1-14-10-25(11-15(2)24-14)21(27)31-22(7-8-22)18-13-30-12-17(9-16-3-4-16)26(18)33(28,29)20-6-5-19(23)32-20;1-23-8-9-24(11-18(23)26)20(27)31-21(6-7-21)16-13-30-12-15(10-14-2-3-14)25(16)33(28,29)19-5-4-17(22)32-19;22-18-6-7-19(30-18)31(26,27)24-16(12-15-4-5-15)13-28-14-17(24)21(8-9-21)29-20(25)23-10-2-1-3-11-23/h5-6,14-18,24H,3-4,7-13H2,1-2H3;4-5,14-16H,2-3,6-13H2,1H3;6-7,15-17H,1-5,8-14H2/t14-,15+,17-,18-;15-,16-;16-,17-/m111/s1.
What are the key properties of [1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (3R,5S)-3,5-dimethylpiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 4-methyl-3-oxopiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] piperidine-1-carboxylate?
[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (3R,5S)-3,5-dimethylpiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 4-methyl-3-oxopiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] piperidine-1-carboxylate has a molecular weight of 1525.22 g/mol, XLogP of 9.83, 18 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (3R,5S)-3,5-dimethylpiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 4-methyl-3-oxopiperazine-1-carboxylate;[1-[(3R,5R)-4-(5-chlorothiophen-2-yl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] piperidine-1-carboxylate is sourced from PubChem (CID 158231191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).