(3R)-1-(2-amino-2-oxoethyl)-N-[4-(4-methoxy-2,5-dimethylphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide

C20H26N4O3S — CID 92614385

IUPAC(3R)-1-(2-amino-2-oxoethyl)-N-[4-(4-methoxy-2,5-dimethylphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide
SMILESCOc1cc(C)c(-c2csc(NC(=O)[C@@H]3CCCN(CC(N)=O)C3)n2)cc1C
InChIInChI=1S/C20H26N4O3S/c1-12-8-17(27-3)13(2)7-15(12)16-11-28-20(22-16)23-19(26)14-5-4-6-24(9-14)10-18(21)25/h7-8,11,14H,4-6,9-10H2,1-3H3,(H2,21,25)(H,22,23,26)/t14-/m1/s1
InChIKeyHVKVKNKDGUTMPS-CQSZACIVSA-N
MW402.52 g/mol
LogP2.57
Rot. Bonds6

About (3R)-1-(2-amino-2-oxoethyl)-N-[4-(4-methoxy-2,5-dimethylphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide

(3R)-1-(2-amino-2-oxoethyl)-N-[4-(4-methoxy-2,5-dimethylphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide (PubChem CID 92614385) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is (3R)-1-(2-amino-2-oxoethyl)-N-[4-(4-methoxy-2,5-dimethylphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(2-amino-2-oxoethyl)-N-[4-(4-methoxy-2,5-dimethylphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide
PubChem CID92614385
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name(3R)-1-(2-amino-2-oxoethyl)-N-[4-(4-methoxy-2,5-dimethylphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide
SMILESCOc1cc(C)c(-c2csc(NC(=O)[C@@H]3CCCN(CC(N)=O)C3)n2)cc1C
InChIInChI=1S/C20H26N4O3S/c1-12-8-17(27-3)13(2)7-15(12)16-11-28-20(22-16)23-19(26)14-5-4-6-24(9-14)10-18(21)25/h7-8,11,14H,4-6,9-10H2,1-3H3,(H2,21,25)(H,22,23,26)/t14-/m1/s1
InChIKeyHVKVKNKDGUTMPS-CQSZACIVSA-N
XLogP2.57
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-amino-2-oxoethyl)-N-[4-(4-methoxy-2,5-dimethylphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(2-amino-2-oxoethyl)-N-[4-(4-methoxy-2,5-dimethylphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide (CID 92614385) is (3R)-1-(2-amino-2-oxoethyl)-N-[4-(4-methoxy-2,5-dimethylphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(2-amino-2-oxoethyl)-N-[4-(4-methoxy-2,5-dimethylphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(2-amino-2-oxoethyl)-N-[4-(4-methoxy-2,5-dimethylphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide is COc1cc(C)c(-c2csc(NC(=O)[C@@H]3CCCN(CC(N)=O)C3)n2)cc1C.
What is the InChIKey of (3R)-1-(2-amino-2-oxoethyl)-N-[4-(4-methoxy-2,5-dimethylphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide?
The InChIKey is HVKVKNKDGUTMPS-CQSZACIVSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-12-8-17(27-3)13(2)7-15(12)16-11-28-20(22-16)23-19(26)14-5-4-6-24(9-14)10-18(21)25/h7-8,11,14H,4-6,9-10H2,1-3H3,(H2,21,25)(H,22,23,26)/t14-/m1/s1.
What are the key properties of (3R)-1-(2-amino-2-oxoethyl)-N-[4-(4-methoxy-2,5-dimethylphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide?
(3R)-1-(2-amino-2-oxoethyl)-N-[4-(4-methoxy-2,5-dimethylphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-amino-2-oxoethyl)-N-[4-(4-methoxy-2,5-dimethylphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 92614385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).