(4S)-N-(2-imidazol-1-ylethyl)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepane-1-carboxamide

C17H27N7O2 — CID 129338736

IUPAC(4S)-N-(2-imidazol-1-ylethyl)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepane-1-carboxamide
SMILESCc1nc(CN(C)[C@H]2CCCN(C(=O)NCCn3ccnc3)CC2)no1
InChIInChI=1S/C17H27N7O2/c1-14-20-16(21-26-14)12-22(2)15-4-3-8-24(9-5-15)17(25)19-7-11-23-10-6-18-13-23/h6,10,13,15H,3-5,7-9,11-12H2,1-2H3,(H,19,25)/t15-/m0/s1
InChIKeyNMSVGEZZCXZETO-HNNXBMFYSA-N
MW361.45 g/mol
LogP1.27
Rot. Bonds6

About (4S)-N-(2-imidazol-1-ylethyl)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepane-1-carboxamide

(4S)-N-(2-imidazol-1-ylethyl)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepane-1-carboxamide (PubChem CID 129338736) has the molecular formula C17H27N7O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is (4S)-N-(2-imidazol-1-ylethyl)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepane-1-carboxamide.

Molecular Properties

Compound Name(4S)-N-(2-imidazol-1-ylethyl)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepane-1-carboxamide
PubChem CID129338736
Molecular FormulaC17H27N7O2
Molecular Weight361.45 g/mol
Exact Mass361.22
IUPAC Name(4S)-N-(2-imidazol-1-ylethyl)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepane-1-carboxamide
SMILESCc1nc(CN(C)[C@H]2CCCN(C(=O)NCCn3ccnc3)CC2)no1
InChIInChI=1S/C17H27N7O2/c1-14-20-16(21-26-14)12-22(2)15-4-3-8-24(9-5-15)17(25)19-7-11-23-10-6-18-13-23/h6,10,13,15H,3-5,7-9,11-12H2,1-2H3,(H,19,25)/t15-/m0/s1
InChIKeyNMSVGEZZCXZETO-HNNXBMFYSA-N
XLogP1.27
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-(2-imidazol-1-ylethyl)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepane-1-carboxamide?
The IUPAC name of (4S)-N-(2-imidazol-1-ylethyl)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepane-1-carboxamide (CID 129338736) is (4S)-N-(2-imidazol-1-ylethyl)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepane-1-carboxamide.
What is the SMILES notation for (4S)-N-(2-imidazol-1-ylethyl)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepane-1-carboxamide?
The canonical SMILES for (4S)-N-(2-imidazol-1-ylethyl)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepane-1-carboxamide is Cc1nc(CN(C)[C@H]2CCCN(C(=O)NCCn3ccnc3)CC2)no1.
What is the InChIKey of (4S)-N-(2-imidazol-1-ylethyl)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepane-1-carboxamide?
The InChIKey is NMSVGEZZCXZETO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H27N7O2/c1-14-20-16(21-26-14)12-22(2)15-4-3-8-24(9-5-15)17(25)19-7-11-23-10-6-18-13-23/h6,10,13,15H,3-5,7-9,11-12H2,1-2H3,(H,19,25)/t15-/m0/s1.
What are the key properties of (4S)-N-(2-imidazol-1-ylethyl)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepane-1-carboxamide?
(4S)-N-(2-imidazol-1-ylethyl)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepane-1-carboxamide has a molecular weight of 361.45 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(2-imidazol-1-ylethyl)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepane-1-carboxamide is sourced from PubChem (CID 129338736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).