N-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[2-(methanesulfonamido)ethyl]aziridine-2-carboxamide

C19H21ClN6O3S2 — CID 142680206

IUPACN-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[2-(methanesulfonamido)ethyl]aziridine-2-carboxamide
SMILESCN(c1ccc(Cl)cc1)c1ccc2nc(NC(=O)C3CN3CCNS(C)(=O)=O)sc2n1
InChIInChI=1S/C19H21ClN6O3S2/c1-25(13-5-3-12(20)4-6-13)16-8-7-14-18(23-16)30-19(22-14)24-17(27)15-11-26(15)10-9-21-31(2,28)29/h3-8,15,21H,9-11H2,1-2H3,(H,22,24,27)
InChIKeyMTHUXOHUULDCGP-UHFFFAOYSA-N
MW481.00 g/mol
LogP2.28
Rot. Bonds8

About N-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[2-(methanesulfonamido)ethyl]aziridine-2-carboxamide

N-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[2-(methanesulfonamido)ethyl]aziridine-2-carboxamide (PubChem CID 142680206) has the molecular formula C19H21ClN6O3S2 and a molecular weight of 481.00 g/mol. Its IUPAC name is N-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[2-(methanesulfonamido)ethyl]aziridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[2-(methanesulfonamido)ethyl]aziridine-2-carboxamide
PubChem CID142680206
Molecular FormulaC19H21ClN6O3S2
Molecular Weight481.00 g/mol
Exact Mass480.08
IUPAC NameN-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[2-(methanesulfonamido)ethyl]aziridine-2-carboxamide
SMILESCN(c1ccc(Cl)cc1)c1ccc2nc(NC(=O)C3CN3CCNS(C)(=O)=O)sc2n1
InChIInChI=1S/C19H21ClN6O3S2/c1-25(13-5-3-12(20)4-6-13)16-8-7-14-18(23-16)30-19(22-14)24-17(27)15-11-26(15)10-9-21-31(2,28)29/h3-8,15,21H,9-11H2,1-2H3,(H,22,24,27)
InChIKeyMTHUXOHUULDCGP-UHFFFAOYSA-N
XLogP2.28
TPSA107.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]aziridine-2-carboxamide
CID 142680242
N-[5-[4-chloro-N-(2-hydroxyethyl)anilino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
CID 11668229
1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]urea
CID 142682180
1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]urea
CID 142682139
1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclohexylmethyl)urea
CID 142681980
1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-piperidin-4-ylurea
CID 142682173
1-[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[3-[2-hydroxyethyl(methyl)amino]propyl]urea
CID 142682136
1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 142682089
1-[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(3-pyrazol-1-ylpropyl)urea
CID 142682123
6-[[5-(3,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carboxylic acid
CID 142688078
(2S)-1-butanoyl-N-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidine-2-carboxamide
CID 124740351
2-[6-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 89358736

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[2-(methanesulfonamido)ethyl]aziridine-2-carboxamide?
The IUPAC name of N-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[2-(methanesulfonamido)ethyl]aziridine-2-carboxamide (CID 142680206) is N-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[2-(methanesulfonamido)ethyl]aziridine-2-carboxamide.
What is the SMILES notation for N-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[2-(methanesulfonamido)ethyl]aziridine-2-carboxamide?
The canonical SMILES for N-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[2-(methanesulfonamido)ethyl]aziridine-2-carboxamide is CN(c1ccc(Cl)cc1)c1ccc2nc(NC(=O)C3CN3CCNS(C)(=O)=O)sc2n1.
What is the InChIKey of N-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[2-(methanesulfonamido)ethyl]aziridine-2-carboxamide?
The InChIKey is MTHUXOHUULDCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O3S2/c1-25(13-5-3-12(20)4-6-13)16-8-7-14-18(23-16)30-19(22-14)24-17(27)15-11-26(15)10-9-21-31(2,28)29/h3-8,15,21H,9-11H2,1-2H3,(H,22,24,27).
What are the key properties of N-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[2-(methanesulfonamido)ethyl]aziridine-2-carboxamide?
N-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[2-(methanesulfonamido)ethyl]aziridine-2-carboxamide has a molecular weight of 481.00 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[2-(methanesulfonamido)ethyl]aziridine-2-carboxamide is sourced from PubChem (CID 142680206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).