N-[(1S,2R)-2-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]-2-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride

C30H44ClN5O4S — CID 159363052

About N-[(1S,2R)-2-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]-2-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride

N-[(1S,2R)-2-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]-2-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride (PubChem CID 159363052) has the molecular formula C30H44ClN5O4S and a molecular weight of 606.23 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]-2-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(1S,2R)-2-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]-2-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride
• PubChem CID: 159363052
• Molecular Formula: C30H44ClN5O4S
• Molecular Weight: 606.23 g/mol
• Exact Mass: 605.28
• IUPAC Name: N-[(1S,2R)-2-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]-2-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride
• SMILES: CC(C)CC(NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccccc1CN1CCCC1)C(=O)c1nnc(SC(C)C)o1.Cl
• InChI: InChI=1S/C30H43N5O4S.ClH/c1-19(2)17-25(26(36)29-33-34-30(39-29)40-20(3)4)32-28(38)23-13-7-8-14-24(23)31-27(37)22-12-6-5-11-21(22)18-35-15-9-10-16-35;/h5-6,11-12,19-20,23-25H,7-10,13-18H2,1-4H3,(H,31,37)(H,32,38);1H/t23-,24+,25?;/m1./s1
• InChIKey: AEAQHSYPVNEGFF-CHVBWKAXSA-N
• XLogP: 5.29
• TPSA: 117.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.23
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]-2-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride?

The IUPAC name of N-[(1S,2R)-2-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]-2-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride (CID 159363052) is N-[(1S,2R)-2-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]-2-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride.

What is the SMILES notation for N-[(1S,2R)-2-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]-2-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride?

The canonical SMILES for N-[(1S,2R)-2-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]-2-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride is CC(C)CC(NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccccc1CN1CCCC1)C(=O)c1nnc(SC(C)C)o1.Cl.

What is the InChIKey of N-[(1S,2R)-2-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]-2-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride?

The InChIKey is AEAQHSYPVNEGFF-CHVBWKAXSA-N. The full InChI is InChI=1S/C30H43N5O4S.ClH/c1-19(2)17-25(26(36)29-33-34-30(39-29)40-20(3)4)32-28(38)23-13-7-8-14-24(23)31-27(37)22-12-6-5-11-21(22)18-35-15-9-10-16-35;/h5-6,11-12,19-20,23-25H,7-10,13-18H2,1-4H3,(H,31,37)(H,32,38);1H/t23-,24+,25?;/m1./s1.

What are the key properties of N-[(1S,2R)-2-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]-2-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride?

N-[(1S,2R)-2-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]-2-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride has a molecular weight of 606.23 g/mol, XLogP of 5.29, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R)-2-[[4-methyl-1-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-2-yl]carbamoyl]cyclohexyl]-2-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride is sourced from PubChem (CID 159363052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).