N-[1-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide;N-[1-[[(3S)-5-methylsulfanylpent-1-en-3-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide

C49H74N6O7S2 — CID 158423877

IUPACN-[1-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide;N-[1-[[(3S)-5-methylsulfanylpent-1-en-3-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide
SMILESC=C[C@H](CCSC)NC(=O)C1(NC(=O)c2ccc(CN3CCOCC3)cc2)CCCCC1.CSCC[C@@H](CO)NC(=O)C1(NC(=O)c2ccc(CN3CCOCC3)cc2)CCCCC1
InChIInChI=1S/C25H37N3O3S.C24H37N3O4S/c1-3-22(11-18-32-2)26-24(30)25(12-5-4-6-13-25)27-23(29)21-9-7-20(8-10-21)19-28-14-16-31-17-15-28;1-32-16-9-21(18-28)25-23(30)24(10-3-2-4-11-24)26-22(29)20-7-5-19(6-8-20)17-27-12-14-31-15-13-27/h3,7-10,22H,1,4-6,11-19H2,2H3,(H,26,30)(H,27,29);5-8,21,28H,2-4,9-18H2,1H3,(H,25,30)(H,26,29)/t22-;21-/m10/s1
InChIKeyHAUUVNCABIPXNJ-PDGCZZAKSA-N
MW923.30 g/mol
LogP5.56
Rot. Bonds20

About N-[1-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide;N-[1-[[(3S)-5-methylsulfanylpent-1-en-3-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide

N-[1-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide;N-[1-[[(3S)-5-methylsulfanylpent-1-en-3-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide (PubChem CID 158423877) has the molecular formula C49H74N6O7S2 and a molecular weight of 923.30 g/mol. Its IUPAC name is N-[1-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide;N-[1-[[(3S)-5-methylsulfanylpent-1-en-3-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[1-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide;N-[1-[[(3S)-5-methylsulfanylpent-1-en-3-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide
PubChem CID158423877
Molecular FormulaC49H74N6O7S2
Molecular Weight923.30 g/mol
Exact Mass922.51
IUPAC NameN-[1-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide;N-[1-[[(3S)-5-methylsulfanylpent-1-en-3-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide
SMILESC=C[C@H](CCSC)NC(=O)C1(NC(=O)c2ccc(CN3CCOCC3)cc2)CCCCC1.CSCC[C@@H](CO)NC(=O)C1(NC(=O)c2ccc(CN3CCOCC3)cc2)CCCCC1
InChIInChI=1S/C25H37N3O3S.C24H37N3O4S/c1-3-22(11-18-32-2)26-24(30)25(12-5-4-6-13-25)27-23(29)21-9-7-20(8-10-21)19-28-14-16-31-17-15-28;1-32-16-9-21(18-28)25-23(30)24(10-3-2-4-11-24)26-22(29)20-7-5-19(6-8-20)17-27-12-14-31-15-13-27/h3,7-10,22H,1,4-6,11-19H2,2H3,(H,26,30)(H,27,29);5-8,21,28H,2-4,9-18H2,1H3,(H,25,30)(H,26,29)/t22-;21-/m10/s1
InChIKeyHAUUVNCABIPXNJ-PDGCZZAKSA-N
XLogP5.56
TPSA161.57 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.30
LogP ≤ 55.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[1-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide;N-[1-[[(3S)-5-methylsulfanylpent-1-en-3-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide;N-[1-[[(3S)-5-methylsulfanylpent-1-en-3-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide?
The IUPAC name of N-[1-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide;N-[1-[[(3S)-5-methylsulfanylpent-1-en-3-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide (CID 158423877) is N-[1-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide;N-[1-[[(3S)-5-methylsulfanylpent-1-en-3-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide.
What is the SMILES notation for N-[1-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide;N-[1-[[(3S)-5-methylsulfanylpent-1-en-3-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide?
The canonical SMILES for N-[1-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide;N-[1-[[(3S)-5-methylsulfanylpent-1-en-3-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide is C=C[C@H](CCSC)NC(=O)C1(NC(=O)c2ccc(CN3CCOCC3)cc2)CCCCC1.CSCC[C@@H](CO)NC(=O)C1(NC(=O)c2ccc(CN3CCOCC3)cc2)CCCCC1.
What is the InChIKey of N-[1-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide;N-[1-[[(3S)-5-methylsulfanylpent-1-en-3-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide?
The InChIKey is HAUUVNCABIPXNJ-PDGCZZAKSA-N. The full InChI is InChI=1S/C25H37N3O3S.C24H37N3O4S/c1-3-22(11-18-32-2)26-24(30)25(12-5-4-6-13-25)27-23(29)21-9-7-20(8-10-21)19-28-14-16-31-17-15-28;1-32-16-9-21(18-28)25-23(30)24(10-3-2-4-11-24)26-22(29)20-7-5-19(6-8-20)17-27-12-14-31-15-13-27/h3,7-10,22H,1,4-6,11-19H2,2H3,(H,26,30)(H,27,29);5-8,21,28H,2-4,9-18H2,1H3,(H,25,30)(H,26,29)/t22-;21-/m10/s1.
What are the key properties of N-[1-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide;N-[1-[[(3S)-5-methylsulfanylpent-1-en-3-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide?
N-[1-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide;N-[1-[[(3S)-5-methylsulfanylpent-1-en-3-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide has a molecular weight of 923.30 g/mol, XLogP of 5.56, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide;N-[1-[[(3S)-5-methylsulfanylpent-1-en-3-yl]carbamoyl]cyclohexyl]-4-(morpholin-4-ylmethyl)benzamide is sourced from PubChem (CID 158423877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).