(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-pyrrolidin-1-ylethoxy)acetyl]piperidine-3-carboxamide

C25H31N5O3S — CID 177213743

IUPAC(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-pyrrolidin-1-ylethoxy)acetyl]piperidine-3-carboxamide
SMILESN#Cc1ccc(-c2csc(CNC(=O)[C@H]3CCCN(C(=O)COCCN4CCCC4)C3)n2)cc1
InChIInChI=1S/C25H31N5O3S/c26-14-19-5-7-20(8-6-19)22-18-34-23(28-22)15-27-25(32)21-4-3-11-30(16-21)24(31)17-33-13-12-29-9-1-2-10-29/h5-8,18,21H,1-4,9-13,15-17H2,(H,27,32)/t21-/m0/s1
InChIKeyGCMGALNIDKYUIL-NRFANRHFSA-N
MW481.62 g/mol
LogP2.65
Rot. Bonds9

About (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-pyrrolidin-1-ylethoxy)acetyl]piperidine-3-carboxamide

(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-pyrrolidin-1-ylethoxy)acetyl]piperidine-3-carboxamide (PubChem CID 177213743) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-pyrrolidin-1-ylethoxy)acetyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-pyrrolidin-1-ylethoxy)acetyl]piperidine-3-carboxamide
PubChem CID177213743
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-pyrrolidin-1-ylethoxy)acetyl]piperidine-3-carboxamide
SMILESN#Cc1ccc(-c2csc(CNC(=O)[C@H]3CCCN(C(=O)COCCN4CCCC4)C3)n2)cc1
InChIInChI=1S/C25H31N5O3S/c26-14-19-5-7-20(8-6-19)22-18-34-23(28-22)15-27-25(32)21-4-3-11-30(16-21)24(31)17-33-13-12-29-9-1-2-10-29/h5-8,18,21H,1-4,9-13,15-17H2,(H,27,32)/t21-/m0/s1
InChIKeyGCMGALNIDKYUIL-NRFANRHFSA-N
XLogP2.65
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(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-(methoxymethyl)pyrrolidine-1-carbonyl]piperidine-3-carboxamide
CID 177213723
(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-(pyrazole-1-carbonyl)piperidine-3-carboxamide
CID 177213649
(3S)-1-(2-methoxyacetyl)-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
CID 177213594
4-[2-[[[(3R)-1-(2-ethoxyacetyl)piperidin-3-yl]methylamino]methyl]-1,3-thiazol-4-yl]benzonitrile
CID 177213875
1-(2-ethoxyacetyl)-N-[[4-(4-pyrazol-1-ylphenyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
CID 177213554
(3S)-1-(2-methylsulfanylacetyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
CID 177213828
1-[2-(4-fluorophenyl)acetyl]-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
CID 56586095
N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]cyclohexanecarboxamide
CID 110393760
2-[[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245327
tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 94044438
tert-butyl 3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidine-1-carboxylate
CID 47017638

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-pyrrolidin-1-ylethoxy)acetyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-pyrrolidin-1-ylethoxy)acetyl]piperidine-3-carboxamide (CID 177213743) is (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-pyrrolidin-1-ylethoxy)acetyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-pyrrolidin-1-ylethoxy)acetyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-pyrrolidin-1-ylethoxy)acetyl]piperidine-3-carboxamide is N#Cc1ccc(-c2csc(CNC(=O)[C@H]3CCCN(C(=O)COCCN4CCCC4)C3)n2)cc1.
What is the InChIKey of (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-pyrrolidin-1-ylethoxy)acetyl]piperidine-3-carboxamide?
The InChIKey is GCMGALNIDKYUIL-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31N5O3S/c26-14-19-5-7-20(8-6-19)22-18-34-23(28-22)15-27-25(32)21-4-3-11-30(16-21)24(31)17-33-13-12-29-9-1-2-10-29/h5-8,18,21H,1-4,9-13,15-17H2,(H,27,32)/t21-/m0/s1.
What are the key properties of (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-pyrrolidin-1-ylethoxy)acetyl]piperidine-3-carboxamide?
(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-pyrrolidin-1-ylethoxy)acetyl]piperidine-3-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-pyrrolidin-1-ylethoxy)acetyl]piperidine-3-carboxamide is sourced from PubChem (CID 177213743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).