(2S)-1-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]azepane-2-carboxamide

C16H27N3OS — CID 97191102

IUPAC(2S)-1-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]azepane-2-carboxamide
SMILESCCCc1nc(C)c(CNC(=O)[C@@H]2CCCCCN2C)s1
InChIInChI=1S/C16H27N3OS/c1-4-8-15-18-12(2)14(21-15)11-17-16(20)13-9-6-5-7-10-19(13)3/h13H,4-11H2,1-3H3,(H,17,20)/t13-/m0/s1
InChIKeyMNSRWUPCYWGGGC-ZDUSSCGKSA-N
MW309.48 g/mol
LogP2.89
Rot. Bonds5

About (2S)-1-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]azepane-2-carboxamide

(2S)-1-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]azepane-2-carboxamide (PubChem CID 97191102) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is (2S)-1-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]azepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]azepane-2-carboxamide
PubChem CID97191102
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name(2S)-1-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]azepane-2-carboxamide
SMILESCCCc1nc(C)c(CNC(=O)[C@@H]2CCCCCN2C)s1
InChIInChI=1S/C16H27N3OS/c1-4-8-15-18-12(2)14(21-15)11-17-16(20)13-9-6-5-7-10-19(13)3/h13H,4-11H2,1-3H3,(H,17,20)/t13-/m0/s1
InChIKeyMNSRWUPCYWGGGC-ZDUSSCGKSA-N
XLogP2.89
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]azepane-2-carboxamide?
The IUPAC name of (2S)-1-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]azepane-2-carboxamide (CID 97191102) is (2S)-1-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]azepane-2-carboxamide.
What is the SMILES notation for (2S)-1-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]azepane-2-carboxamide?
The canonical SMILES for (2S)-1-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]azepane-2-carboxamide is CCCc1nc(C)c(CNC(=O)[C@@H]2CCCCCN2C)s1.
What is the InChIKey of (2S)-1-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]azepane-2-carboxamide?
The InChIKey is MNSRWUPCYWGGGC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-4-8-15-18-12(2)14(21-15)11-17-16(20)13-9-6-5-7-10-19(13)3/h13H,4-11H2,1-3H3,(H,17,20)/t13-/m0/s1.
What are the key properties of (2S)-1-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]azepane-2-carboxamide?
(2S)-1-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]azepane-2-carboxamide has a molecular weight of 309.48 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]azepane-2-carboxamide is sourced from PubChem (CID 97191102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).