N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxamide

C18H18N4O4S2 — CID 155754631

IUPACN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2ncc(C(=O)NCC(=O)N3CCC[C@H]3C#N)s2)cc1
InChIInChI=1S/C18H18N4O4S2/c1-28(25,26)14-6-4-12(5-7-14)18-21-10-15(27-18)17(24)20-11-16(23)22-8-2-3-13(22)9-19/h4-7,10,13H,2-3,8,11H2,1H3,(H,20,24)/t13-/m0/s1
InChIKeyCKMDEJBXZFWRLT-ZDUSSCGKSA-N
MW418.50 g/mol
LogP1.46
Rot. Bonds5

About N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxamide

N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 155754631) has the molecular formula C18H18N4O4S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxamide
PubChem CID155754631
Molecular FormulaC18H18N4O4S2
Molecular Weight418.50 g/mol
Exact Mass418.08
IUPAC NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2ncc(C(=O)NCC(=O)N3CCC[C@H]3C#N)s2)cc1
InChIInChI=1S/C18H18N4O4S2/c1-28(25,26)14-6-4-12(5-7-14)18-21-10-15(27-18)17(24)20-11-16(23)22-8-2-3-13(22)9-19/h4-7,10,13H,2-3,8,11H2,1H3,(H,20,24)/t13-/m0/s1
InChIKeyCKMDEJBXZFWRLT-ZDUSSCGKSA-N
XLogP1.46
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxamide (CID 155754631) is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxamide is CS(=O)(=O)c1ccc(-c2ncc(C(=O)NCC(=O)N3CCC[C@H]3C#N)s2)cc1.
What is the InChIKey of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is CKMDEJBXZFWRLT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N4O4S2/c1-28(25,26)14-6-4-12(5-7-14)18-21-10-15(27-18)17(24)20-11-16(23)22-8-2-3-13(22)9-19/h4-7,10,13H,2-3,8,11H2,1H3,(H,20,24)/t13-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxamide?
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155754631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).