(3S)-N-ethyl-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-sulfonamide

C14H17N5O3S2 — CID 164629802

IUPAC(3S)-N-ethyl-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-sulfonamide
SMILESCCNS(=O)(=O)[C@H]1CCN(C(=O)c2cnc(-c3ncccn3)s2)C1
InChIInChI=1S/C14H17N5O3S2/c1-2-18-24(21,22)10-4-7-19(9-10)14(20)11-8-17-13(23-11)12-15-5-3-6-16-12/h3,5-6,8,10,18H,2,4,7,9H2,1H3/t10-/m0/s1
InChIKeyOTIWWLFHTVCEQS-JTQLQIEISA-N
MW367.46 g/mol
LogP0.75
Rot. Bonds5

About (3S)-N-ethyl-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-sulfonamide

(3S)-N-ethyl-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-sulfonamide (PubChem CID 164629802) has the molecular formula C14H17N5O3S2 and a molecular weight of 367.46 g/mol. Its IUPAC name is (3S)-N-ethyl-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-sulfonamide.

Molecular Properties

Compound Name(3S)-N-ethyl-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-sulfonamide
PubChem CID164629802
Molecular FormulaC14H17N5O3S2
Molecular Weight367.46 g/mol
Exact Mass367.08
IUPAC Name(3S)-N-ethyl-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-sulfonamide
SMILESCCNS(=O)(=O)[C@H]1CCN(C(=O)c2cnc(-c3ncccn3)s2)C1
InChIInChI=1S/C14H17N5O3S2/c1-2-18-24(21,22)10-4-7-19(9-10)14(20)11-8-17-13(23-11)12-15-5-3-6-16-12/h3,5-6,8,10,18H,2,4,7,9H2,1H3/t10-/m0/s1
InChIKeyOTIWWLFHTVCEQS-JTQLQIEISA-N
XLogP0.75
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-tert-butyl-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 47886341
2-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 53547436
2-ethyl-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 47427175
N-(3-amino-2,2-difluoropropyl)-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 120411136
N-(4-amino-1,1,1-trifluorobutan-2-yl)-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 167938587
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxamide
CID 117080545
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(pyrimidin-4-ylamino)-1,3-thiazole-5-carboxamide
CID 117080839
N-[2-[di(propan-2-yl)amino]ethyl]-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxamide
CID 117092128
N-[2-[di(propan-2-yl)amino]ethyl]-2-(pyrimidin-4-ylamino)-1,3-thiazole-5-carboxamide
CID 117094363
2-[[6-[2-(2-Oxoimidazolidin-1-yl)ethylamino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 140467646
2-[[6-(2-Pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 140467672
2-Pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 140663023

Frequently Asked Questions

What is the IUPAC name of (3S)-N-ethyl-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-sulfonamide?
The IUPAC name of (3S)-N-ethyl-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-sulfonamide (CID 164629802) is (3S)-N-ethyl-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-sulfonamide.
What is the SMILES notation for (3S)-N-ethyl-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-sulfonamide?
The canonical SMILES for (3S)-N-ethyl-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-sulfonamide is CCNS(=O)(=O)[C@H]1CCN(C(=O)c2cnc(-c3ncccn3)s2)C1.
What is the InChIKey of (3S)-N-ethyl-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-sulfonamide?
The InChIKey is OTIWWLFHTVCEQS-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17N5O3S2/c1-2-18-24(21,22)10-4-7-19(9-10)14(20)11-8-17-13(23-11)12-15-5-3-6-16-12/h3,5-6,8,10,18H,2,4,7,9H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-N-ethyl-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-sulfonamide?
(3S)-N-ethyl-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-sulfonamide has a molecular weight of 367.46 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-ethyl-1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-sulfonamide is sourced from PubChem (CID 164629802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).