(3S)-1-(2-methylsulfanylacetyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide

C19H23N3O2S2 — CID 177213828

IUPAC(3S)-1-(2-methylsulfanylacetyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
SMILESCSCC(=O)N1CCC[C@H](C(=O)NCc2nc(-c3ccccc3)cs2)C1
InChIInChI=1S/C19H23N3O2S2/c1-25-13-18(23)22-9-5-8-15(11-22)19(24)20-10-17-21-16(12-26-17)14-6-3-2-4-7-14/h2-4,6-7,12,15H,5,8-11,13H2,1H3,(H,20,24)/t15-/m0/s1
InChIKeyVGYQSWKXXXINHB-HNNXBMFYSA-N
MW389.55 g/mol
LogP3.03
Rot. Bonds6

About (3S)-1-(2-methylsulfanylacetyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide

(3S)-1-(2-methylsulfanylacetyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide (PubChem CID 177213828) has the molecular formula C19H23N3O2S2 and a molecular weight of 389.55 g/mol. Its IUPAC name is (3S)-1-(2-methylsulfanylacetyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-methylsulfanylacetyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
PubChem CID177213828
Molecular FormulaC19H23N3O2S2
Molecular Weight389.55 g/mol
Exact Mass389.12
IUPAC Name(3S)-1-(2-methylsulfanylacetyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
SMILESCSCC(=O)N1CCC[C@H](C(=O)NCc2nc(-c3ccccc3)cs2)C1
InChIInChI=1S/C19H23N3O2S2/c1-25-13-18(23)22-9-5-8-15(11-22)19(24)20-10-17-21-16(12-26-17)14-6-3-2-4-7-14/h2-4,6-7,12,15H,5,8-11,13H2,1H3,(H,20,24)/t15-/m0/s1
InChIKeyVGYQSWKXXXINHB-HNNXBMFYSA-N
XLogP3.03
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(2-methoxyacetyl)-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
CID 177213594
1-[2-(4-fluorophenyl)acetyl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
CID 56586095
3-hydroxy-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-1-carboxamide
CID 110901412
2-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245327
1-(2-ethoxyacetyl)-N-[[4-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
CID 177213554
3-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 24513884
(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-fluoroethoxy)acetyl]piperidine-3-carboxamide
CID 177213583
(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-pyrrolidin-1-ylethoxy)acetyl]piperidine-3-carboxamide
CID 177213743
(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-(pyrazole-1-carbonyl)piperidine-3-carboxamide
CID 177213649
1-(4-fluorobenzoyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-4-carboxamide
CID 55663679
(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-1-carboxamide
CID 125138168
3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-1-carboxamide
CID 119072353

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-methylsulfanylacetyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(2-methylsulfanylacetyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide (CID 177213828) is (3S)-1-(2-methylsulfanylacetyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-methylsulfanylacetyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2-methylsulfanylacetyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide is CSCC(=O)N1CCC[C@H](C(=O)NCc2nc(-c3ccccc3)cs2)C1.
What is the InChIKey of (3S)-1-(2-methylsulfanylacetyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide?
The InChIKey is VGYQSWKXXXINHB-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23N3O2S2/c1-25-13-18(23)22-9-5-8-15(11-22)19(24)20-10-17-21-16(12-26-17)14-6-3-2-4-7-14/h2-4,6-7,12,15H,5,8-11,13H2,1H3,(H,20,24)/t15-/m0/s1.
What are the key properties of (3S)-1-(2-methylsulfanylacetyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide?
(3S)-1-(2-methylsulfanylacetyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide has a molecular weight of 389.55 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-methylsulfanylacetyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 177213828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).