(2S,3S)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide

C20H21ClN6O2S — CID 177213680

IUPAC(2S,3S)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide
SMILESC[C@H]1[C@@H](C(=O)NCc2nc(-c3ccc(Cl)cc3)cs2)CCCN1C(=O)c1ncn[nH]1
InChIInChI=1S/C20H21ClN6O2S/c1-12-15(3-2-8-27(12)20(29)18-23-11-24-26-18)19(28)22-9-17-25-16(10-30-17)13-4-6-14(21)7-5-13/h4-7,10-12,15H,2-3,8-9H2,1H3,(H,22,28)(H,23,24,26)/t12-,15-/m0/s1
InChIKeySVMBHXYKQWMWME-WFASDCNBSA-N
MW444.95 g/mol
LogP3.14
Rot. Bonds5

About (2S,3S)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide

(2S,3S)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide (PubChem CID 177213680) has the molecular formula C20H21ClN6O2S and a molecular weight of 444.95 g/mol. Its IUPAC name is (2S,3S)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide
PubChem CID177213680
Molecular FormulaC20H21ClN6O2S
Molecular Weight444.95 g/mol
Exact Mass444.11
IUPAC Name(2S,3S)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide
SMILESC[C@H]1[C@@H](C(=O)NCc2nc(-c3ccc(Cl)cc3)cs2)CCCN1C(=O)c1ncn[nH]1
InChIInChI=1S/C20H21ClN6O2S/c1-12-15(3-2-8-27(12)20(29)18-23-11-24-26-18)19(28)22-9-17-25-16(10-30-17)13-4-6-14(21)7-5-13/h4-7,10-12,15H,2-3,8-9H2,1H3,(H,22,28)(H,23,24,26)/t12-,15-/m0/s1
InChIKeySVMBHXYKQWMWME-WFASDCNBSA-N
XLogP3.14
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.95
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide?
The IUPAC name of (2S,3S)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide (CID 177213680) is (2S,3S)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for (2S,3S)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide is C[C@H]1[C@@H](C(=O)NCc2nc(-c3ccc(Cl)cc3)cs2)CCCN1C(=O)c1ncn[nH]1.
What is the InChIKey of (2S,3S)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide?
The InChIKey is SVMBHXYKQWMWME-WFASDCNBSA-N. The full InChI is InChI=1S/C20H21ClN6O2S/c1-12-15(3-2-8-27(12)20(29)18-23-11-24-26-18)19(28)22-9-17-25-16(10-30-17)13-4-6-14(21)7-5-13/h4-7,10-12,15H,2-3,8-9H2,1H3,(H,22,28)(H,23,24,26)/t12-,15-/m0/s1.
What are the key properties of (2S,3S)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide?
(2S,3S)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide has a molecular weight of 444.95 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 177213680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).