[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate

C26H33ClN6O5S — CID 68809339

IUPAC[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate
SMILESCC(C)N1CCC(NC(=O)Oc2cc(C(=O)N3CCC[C@H]3CO)nn2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIInChI=1S/C26H33ClN6O5S/c1-16(2)31-10-7-17(8-11-31)28-26(36)37-24-13-20(25(35)32-9-3-4-19(32)15-34)29-33(24)14-18-12-21(38-30-18)22-5-6-23(27)39-22/h5-6,12-13,16-17,19,34H,3-4,7-11,14-15H2,1-2H3,(H,28,36)/t19-/m0/s1
InChIKeyAYQPMMMVQDOFDY-IBGZPJMESA-N
MW577.11 g/mol
LogP3.86
Rot. Bonds8

About [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate

[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate (PubChem CID 68809339) has the molecular formula C26H33ClN6O5S and a molecular weight of 577.11 g/mol. Its IUPAC name is [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate.

Molecular Properties

Compound Name[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate
PubChem CID68809339
Molecular FormulaC26H33ClN6O5S
Molecular Weight577.11 g/mol
Exact Mass576.19
IUPAC Name[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate
SMILESCC(C)N1CCC(NC(=O)Oc2cc(C(=O)N3CCC[C@H]3CO)nn2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIInChI=1S/C26H33ClN6O5S/c1-16(2)31-10-7-17(8-11-31)28-26(36)37-24-13-20(25(35)32-9-3-4-19(32)15-34)29-33(24)14-18-12-21(38-30-18)22-5-6-23(27)39-22/h5-6,12-13,16-17,19,34H,3-4,7-11,14-15H2,1-2H3,(H,28,36)/t19-/m0/s1
InChIKeyAYQPMMMVQDOFDY-IBGZPJMESA-N
XLogP3.86
TPSA125.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.11
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate?
The IUPAC name of [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate (CID 68809339) is [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate.
What is the SMILES notation for [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate?
The canonical SMILES for [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate is CC(C)N1CCC(NC(=O)Oc2cc(C(=O)N3CCC[C@H]3CO)nn2Cc2cc(-c3ccc(Cl)s3)on2)CC1.
What is the InChIKey of [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate?
The InChIKey is AYQPMMMVQDOFDY-IBGZPJMESA-N. The full InChI is InChI=1S/C26H33ClN6O5S/c1-16(2)31-10-7-17(8-11-31)28-26(36)37-24-13-20(25(35)32-9-3-4-19(32)15-34)29-33(24)14-18-12-21(38-30-18)22-5-6-23(27)39-22/h5-6,12-13,16-17,19,34H,3-4,7-11,14-15H2,1-2H3,(H,28,36)/t19-/m0/s1.
What are the key properties of [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate?
[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate has a molecular weight of 577.11 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrazol-5-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate is sourced from PubChem (CID 68809339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).