(3S)-1-cycloheptyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide

C17H27N5O2 — CID 97132151

IUPAC(3S)-1-cycloheptyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
SMILESCc1nc(CNC(=O)[C@H]2CCC(=O)N(C3CCCCCC3)C2)n[nH]1
InChIInChI=1S/C17H27N5O2/c1-12-19-15(21-20-12)10-18-17(24)13-8-9-16(23)22(11-13)14-6-4-2-3-5-7-14/h13-14H,2-11H2,1H3,(H,18,24)(H,19,20,21)/t13-/m0/s1
InChIKeyMHOOIHXJHYEBJV-ZDUSSCGKSA-N
MW333.44 g/mol
LogP1.69
Rot. Bonds4

About (3S)-1-cycloheptyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide

(3S)-1-cycloheptyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide (PubChem CID 97132151) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is (3S)-1-cycloheptyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-cycloheptyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
PubChem CID97132151
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name(3S)-1-cycloheptyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
SMILESCc1nc(CNC(=O)[C@H]2CCC(=O)N(C3CCCCCC3)C2)n[nH]1
InChIInChI=1S/C17H27N5O2/c1-12-19-15(21-20-12)10-18-17(24)13-8-9-16(23)22(11-13)14-6-4-2-3-5-7-14/h13-14H,2-11H2,1H3,(H,18,24)(H,19,20,21)/t13-/m0/s1
InChIKeyMHOOIHXJHYEBJV-ZDUSSCGKSA-N
XLogP1.69
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-cycloheptyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide?
The IUPAC name of (3S)-1-cycloheptyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide (CID 97132151) is (3S)-1-cycloheptyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-cycloheptyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-cycloheptyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide is Cc1nc(CNC(=O)[C@H]2CCC(=O)N(C3CCCCCC3)C2)n[nH]1.
What is the InChIKey of (3S)-1-cycloheptyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide?
The InChIKey is MHOOIHXJHYEBJV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-12-19-15(21-20-12)10-18-17(24)13-8-9-16(23)22(11-13)14-6-4-2-3-5-7-14/h13-14H,2-11H2,1H3,(H,18,24)(H,19,20,21)/t13-/m0/s1.
What are the key properties of (3S)-1-cycloheptyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide?
(3S)-1-cycloheptyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide has a molecular weight of 333.44 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-cycloheptyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 97132151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).