(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidine-3-carboxamide

C24H29N5O3S — CID 177213723

IUPAC(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidine-3-carboxamide
SMILESCOCC1CCCN1C(=O)N1CCC[C@H](C(=O)NCc2nc(-c3ccc(C#N)cc3)cs2)C1
InChIInChI=1S/C24H29N5O3S/c1-32-15-20-5-3-11-29(20)24(31)28-10-2-4-19(14-28)23(30)26-13-22-27-21(16-33-22)18-8-6-17(12-25)7-9-18/h6-9,16,19-20H,2-5,10-11,13-15H2,1H3,(H,26,30)/t19-,20?/m0/s1
InChIKeyQURYADNJCSVMTI-XJDOXCRVSA-N
MW467.60 g/mol
LogP3.24
Rot. Bonds6

About (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidine-3-carboxamide

(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidine-3-carboxamide (PubChem CID 177213723) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidine-3-carboxamide
PubChem CID177213723
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC Name(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidine-3-carboxamide
SMILESCOCC1CCCN1C(=O)N1CCC[C@H](C(=O)NCc2nc(-c3ccc(C#N)cc3)cs2)C1
InChIInChI=1S/C24H29N5O3S/c1-32-15-20-5-3-11-29(20)24(31)28-10-2-4-19(14-28)23(30)26-13-22-27-21(16-33-22)18-8-6-17(12-25)7-9-18/h6-9,16,19-20H,2-5,10-11,13-15H2,1H3,(H,26,30)/t19-,20?/m0/s1
InChIKeyQURYADNJCSVMTI-XJDOXCRVSA-N
XLogP3.24
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidine-3-carboxamide (CID 177213723) is (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidine-3-carboxamide is COCC1CCCN1C(=O)N1CCC[C@H](C(=O)NCc2nc(-c3ccc(C#N)cc3)cs2)C1.
What is the InChIKey of (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidine-3-carboxamide?
The InChIKey is QURYADNJCSVMTI-XJDOXCRVSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-32-15-20-5-3-11-29(20)24(31)28-10-2-4-19(14-28)23(30)26-13-22-27-21(16-33-22)18-8-6-17(12-25)7-9-18/h6-9,16,19-20H,2-5,10-11,13-15H2,1H3,(H,26,30)/t19-,20?/m0/s1.
What are the key properties of (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidine-3-carboxamide?
(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(methoxymethyl)pyrrolidine-1-carbonyl]piperidine-3-carboxamide has a molecular weight of 467.60 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(methoxymethyl)pyrrolidine-1-carbonyl]piperidine-3-carboxamide is sourced from PubChem (CID 177213723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).