1-[3-[(3S)-3-aminopyrrolidin-1-yl]propyl]-3-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea

C21H25ClFN7OS — CID 142682025

IUPAC1-[3-[(3S)-3-aminopyrrolidin-1-yl]propyl]-3-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
SMILESCN(c1ccc2nc(NC(=O)NCCCN3CC[C@H](N)C3)sc2n1)c1ccc(Cl)cc1F
InChIInChI=1S/C21H25ClFN7OS/c1-29(17-5-3-13(22)11-15(17)23)18-6-4-16-19(27-18)32-21(26-16)28-20(31)25-8-2-9-30-10-7-14(24)12-30/h3-6,11,14H,2,7-10,12,24H2,1H3,(H2,25,26,28,31)/t14-/m0/s1
InChIKeyBTSJSVUNQLZCST-AWEZNQCLSA-N
MW478.00 g/mol
LogP3.80
Rot. Bonds7

About 1-[3-[(3S)-3-aminopyrrolidin-1-yl]propyl]-3-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea

1-[3-[(3S)-3-aminopyrrolidin-1-yl]propyl]-3-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea (PubChem CID 142682025) has the molecular formula C21H25ClFN7OS and a molecular weight of 478.00 g/mol. Its IUPAC name is 1-[3-[(3S)-3-aminopyrrolidin-1-yl]propyl]-3-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea.

Molecular Properties

Compound Name1-[3-[(3S)-3-aminopyrrolidin-1-yl]propyl]-3-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
PubChem CID142682025
Molecular FormulaC21H25ClFN7OS
Molecular Weight478.00 g/mol
Exact Mass477.15
IUPAC Name1-[3-[(3S)-3-aminopyrrolidin-1-yl]propyl]-3-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
SMILESCN(c1ccc2nc(NC(=O)NCCCN3CC[C@H](N)C3)sc2n1)c1ccc(Cl)cc1F
InChIInChI=1S/C21H25ClFN7OS/c1-29(17-5-3-13(22)11-15(17)23)18-6-4-16-19(27-18)32-21(26-16)28-20(31)25-8-2-9-30-10-7-14(24)12-30/h3-6,11,14H,2,7-10,12,24H2,1H3,(H2,25,26,28,31)/t14-/m0/s1
InChIKeyBTSJSVUNQLZCST-AWEZNQCLSA-N
XLogP3.80
TPSA99.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(tert-butyl)-4-(6-chlorobenzo[d]thiazol-2-yl)piperazine-1-carboxamide
CID 2746600
(2R)-4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide
CID 10409032
N1-isopropyl-4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carboxamide
CID 2747143
N-(4-chlorophenyl)-7-pyrrolidin-1-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine
CID 76320863
(S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-(7-((trifluoromethyl)thio)thiazolo[5,4-b]pyridin-5-yl)imidazolidine-4-carboxamide
CID 168966826
(S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-(7-(trifluoromethyl)thiazolo[5,4-b]pyridin-2-yl)imidazolidine-4-carboxamide
CID 168966828
[(4S)-3-(7-cyclopropyl (1,3-thiazolo[4,5-e]pyridin-5-yl))-2-oxoimidazolidin-4-yl]-N-(3-chloro-2,4-difluorophenyl)-N-methylformamide
CID 168966874
(S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-(7-(methylthio)thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-4-carboxamide
CID 168966893
N-(2-chlorophenyl)-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carboxamide
CID 53010844
N-(2-chlorophenyl)-4-(6-fluorobenzo[d]thiazol-2-yl)piperazine-1-carboxamide
CID 45549483
N-[5-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]but-3-enamide
CID 11501429
1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(2-piperidin-1-ylethyl)urea
CID 11510966

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3S)-3-aminopyrrolidin-1-yl]propyl]-3-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The IUPAC name of 1-[3-[(3S)-3-aminopyrrolidin-1-yl]propyl]-3-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea (CID 142682025) is 1-[3-[(3S)-3-aminopyrrolidin-1-yl]propyl]-3-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea.
What is the SMILES notation for 1-[3-[(3S)-3-aminopyrrolidin-1-yl]propyl]-3-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The canonical SMILES for 1-[3-[(3S)-3-aminopyrrolidin-1-yl]propyl]-3-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea is CN(c1ccc2nc(NC(=O)NCCCN3CC[C@H](N)C3)sc2n1)c1ccc(Cl)cc1F.
What is the InChIKey of 1-[3-[(3S)-3-aminopyrrolidin-1-yl]propyl]-3-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The InChIKey is BTSJSVUNQLZCST-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25ClFN7OS/c1-29(17-5-3-13(22)11-15(17)23)18-6-4-16-19(27-18)32-21(26-16)28-20(31)25-8-2-9-30-10-7-14(24)12-30/h3-6,11,14H,2,7-10,12,24H2,1H3,(H2,25,26,28,31)/t14-/m0/s1.
What are the key properties of 1-[3-[(3S)-3-aminopyrrolidin-1-yl]propyl]-3-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
1-[3-[(3S)-3-aminopyrrolidin-1-yl]propyl]-3-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea has a molecular weight of 478.00 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3S)-3-aminopyrrolidin-1-yl]propyl]-3-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea is sourced from PubChem (CID 142682025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).