(3S)-1-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide

C17H22N4O2S — CID 95276205

IUPAC(3S)-1-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
SMILESCc1cc(C(=O)CN2CCC[C@H](C(=O)Nc3nccs3)C2)c(C)[nH]1
InChIInChI=1S/C17H22N4O2S/c1-11-8-14(12(2)19-11)15(22)10-21-6-3-4-13(9-21)16(23)20-17-18-5-7-24-17/h5,7-8,13,19H,3-4,6,9-10H2,1-2H3,(H,18,20,23)/t13-/m0/s1
InChIKeyLZTLJJWRDMOAHJ-ZDUSSCGKSA-N
MW346.46 g/mol
LogP2.62
Rot. Bonds5

About (3S)-1-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide

(3S)-1-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide (PubChem CID 95276205) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is (3S)-1-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
PubChem CID95276205
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name(3S)-1-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
SMILESCc1cc(C(=O)CN2CCC[C@H](C(=O)Nc3nccs3)C2)c(C)[nH]1
InChIInChI=1S/C17H22N4O2S/c1-11-8-14(12(2)19-11)15(22)10-21-6-3-4-13(9-21)16(23)20-17-18-5-7-24-17/h5,7-8,13,19H,3-4,6,9-10H2,1-2H3,(H,18,20,23)/t13-/m0/s1
InChIKeyLZTLJJWRDMOAHJ-ZDUSSCGKSA-N
XLogP2.62
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide (CID 95276205) is (3S)-1-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide is Cc1cc(C(=O)CN2CCC[C@H](C(=O)Nc3nccs3)C2)c(C)[nH]1.
What is the InChIKey of (3S)-1-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide?
The InChIKey is LZTLJJWRDMOAHJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-11-8-14(12(2)19-11)15(22)10-21-6-3-4-13(9-21)16(23)20-17-18-5-7-24-17/h5,7-8,13,19H,3-4,6,9-10H2,1-2H3,(H,18,20,23)/t13-/m0/s1.
What are the key properties of (3S)-1-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide?
(3S)-1-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 346.46 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 95276205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).