(3S)-1-acetyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]piperidine-3-carboxamide

C14H22N4O2S — CID 97202862

IUPAC(3S)-1-acetyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]piperidine-3-carboxamide
SMILESCSc1ncc(CNC(=O)[C@H]2CCCN(C(C)=O)C2)n1C
InChIInChI=1S/C14H22N4O2S/c1-10(19)18-6-4-5-11(9-18)13(20)15-7-12-8-16-14(21-3)17(12)2/h8,11H,4-7,9H2,1-3H3,(H,15,20)/t11-/m0/s1
InChIKeyGJNJQJDOFWDKEQ-NSHDSACASA-N
MW310.42 g/mol
LogP1.02
Rot. Bonds4

About (3S)-1-acetyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]piperidine-3-carboxamide

(3S)-1-acetyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]piperidine-3-carboxamide (PubChem CID 97202862) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is (3S)-1-acetyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-acetyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]piperidine-3-carboxamide
PubChem CID97202862
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name(3S)-1-acetyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]piperidine-3-carboxamide
SMILESCSc1ncc(CNC(=O)[C@H]2CCCN(C(C)=O)C2)n1C
InChIInChI=1S/C14H22N4O2S/c1-10(19)18-6-4-5-11(9-18)13(20)15-7-12-8-16-14(21-3)17(12)2/h8,11H,4-7,9H2,1-3H3,(H,15,20)/t11-/m0/s1
InChIKeyGJNJQJDOFWDKEQ-NSHDSACASA-N
XLogP1.02
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-1-propan-2-ylpiperidine-3-carboxamide
CID 72940468
(3R)-1-acetyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 9270503
N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-[(3R)-1-methylpiperidin-3-yl]propanamide
CID 97198797
(3S)-1-acetyl-N-[[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 100853149
(3R)-1-acetyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 94434549
1-acetyl-N-[3-(triazol-1-yl)propyl]piperidine-3-carboxamide
CID 72883089
1-acetyl-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 42961707
N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-3-(tetrazol-1-yl)pyrazolidine-4-carboxamide
CID 133265554
N-[(2,3-dimethylimidazol-4-yl)methyl]cyclopropanecarboxamide
CID 164659423
N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 131942207
(3S)-1-acetyl-N-[1-(cyclopropylmethyl)pyrazol-4-yl]piperidine-3-carboxamide
CID 95749363
2-[4-[(1-acetylpiperidine-3-carbonyl)amino]pyrazol-1-yl]acetic acid
CID 61018636

Frequently Asked Questions

What is the IUPAC name of (3S)-1-acetyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-acetyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]piperidine-3-carboxamide (CID 97202862) is (3S)-1-acetyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-acetyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-acetyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]piperidine-3-carboxamide is CSc1ncc(CNC(=O)[C@H]2CCCN(C(C)=O)C2)n1C.
What is the InChIKey of (3S)-1-acetyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]piperidine-3-carboxamide?
The InChIKey is GJNJQJDOFWDKEQ-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-10(19)18-6-4-5-11(9-18)13(20)15-7-12-8-16-14(21-3)17(12)2/h8,11H,4-7,9H2,1-3H3,(H,15,20)/t11-/m0/s1.
What are the key properties of (3S)-1-acetyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]piperidine-3-carboxamide?
(3S)-1-acetyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]piperidine-3-carboxamide has a molecular weight of 310.42 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-acetyl-N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 97202862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).