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

C17H25N5OS — CID 98574743

IUPAC(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]azepane-1-carboxamide
SMILESCc1ncsc1CNC(=O)N1CCCCC[C@H]1c1c(C)n[nH]c1C
InChIInChI=1S/C17H25N5OS/c1-11-15(24-10-19-11)9-18-17(23)22-8-6-4-5-7-14(22)16-12(2)20-21-13(16)3/h10,14H,4-9H2,1-3H3,(H,18,23)(H,20,21)/t14-/m0/s1
InChIKeyAMTNOVVYFKJWOF-AWEZNQCLSA-N
MW347.49 g/mol
LogP3.62
Rot. Bonds3

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

(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]azepane-1-carboxamide (PubChem CID 98574743) has the molecular formula C17H25N5OS and a molecular weight of 347.49 g/mol. Its IUPAC name is (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]azepane-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]azepane-1-carboxamide
PubChem CID98574743
Molecular FormulaC17H25N5OS
Molecular Weight347.49 g/mol
Exact Mass347.18
IUPAC Name(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]azepane-1-carboxamide
SMILESCc1ncsc1CNC(=O)N1CCCCC[C@H]1c1c(C)n[nH]c1C
InChIInChI=1S/C17H25N5OS/c1-11-15(24-10-19-11)9-18-17(23)22-8-6-4-5-7-14(22)16-12(2)20-21-13(16)3/h10,14H,4-9H2,1-3H3,(H,18,23)(H,20,21)/t14-/m0/s1
InChIKeyAMTNOVVYFKJWOF-AWEZNQCLSA-N
XLogP3.62
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]azepane-1-carboxamide?
The IUPAC name of (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]azepane-1-carboxamide (CID 98574743) is (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]azepane-1-carboxamide.
What is the SMILES notation for (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]azepane-1-carboxamide?
The canonical SMILES for (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]azepane-1-carboxamide is Cc1ncsc1CNC(=O)N1CCCCC[C@H]1c1c(C)n[nH]c1C.
What is the InChIKey of (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]azepane-1-carboxamide?
The InChIKey is AMTNOVVYFKJWOF-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N5OS/c1-11-15(24-10-19-11)9-18-17(23)22-8-6-4-5-7-14(22)16-12(2)20-21-13(16)3/h10,14H,4-9H2,1-3H3,(H,18,23)(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]azepane-1-carboxamide?
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]azepane-1-carboxamide has a molecular weight of 347.49 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]azepane-1-carboxamide is sourced from PubChem (CID 98574743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).