1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclopropylmethyl)urea

C18H17ClFN5OS — CID 87892605

IUPAC1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclopropylmethyl)urea
SMILESO=C(NCC1CC1)Nc1nc2ccc(NCc3ccc(Cl)cc3F)nc2s1
InChIInChI=1S/C18H17ClFN5OS/c19-12-4-3-11(13(20)7-12)9-21-15-6-5-14-16(24-15)27-18(23-14)25-17(26)22-8-10-1-2-10/h3-7,10H,1-2,8-9H2,(H,21,24)(H2,22,23,25,26)
InChIKeyBWLPRQFCNDHHDO-UHFFFAOYSA-N
MW405.89 g/mol
LogP4.63
Rot. Bonds6

About 1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclopropylmethyl)urea

1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclopropylmethyl)urea (PubChem CID 87892605) has the molecular formula C18H17ClFN5OS and a molecular weight of 405.89 g/mol. Its IUPAC name is 1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclopropylmethyl)urea.

Molecular Properties

Compound Name1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclopropylmethyl)urea
PubChem CID87892605
Molecular FormulaC18H17ClFN5OS
Molecular Weight405.89 g/mol
Exact Mass405.08
IUPAC Name1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclopropylmethyl)urea
SMILESO=C(NCC1CC1)Nc1nc2ccc(NCc3ccc(Cl)cc3F)nc2s1
InChIInChI=1S/C18H17ClFN5OS/c19-12-4-3-11(13(20)7-12)9-21-15-6-5-14-16(24-15)27-18(23-14)25-17(26)22-8-10-1-2-10/h3-7,10H,1-2,8-9H2,(H,21,24)(H2,22,23,25,26)
InChIKeyBWLPRQFCNDHHDO-UHFFFAOYSA-N
XLogP4.63
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea
CID 87893260
1-[5-(4-chloro-2-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclohexylmethyl)urea
CID 142681980
1-(4-chlorocyclohexyl)-N-[(4-chloro-2-fluorophenyl)methyl]methanamine
CID 114146496
2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]-N-(2-chloro-6-methylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634519
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
N-[5-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-methylbut-3-enamide
CID 11639442
4-[[2-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 87818166
4-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 114147064
N-[5-(4-chloroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-cyclopentylpropanamide
CID 11625503
5-chloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid
CID 61182658
ethyl 2-[4-[2-[[5-[(2,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]piperazin-1-yl]acetate
CID 87813175
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclopropylmethyl)urea?
The IUPAC name of 1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclopropylmethyl)urea (CID 87892605) is 1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclopropylmethyl)urea.
What is the SMILES notation for 1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclopropylmethyl)urea?
The canonical SMILES for 1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclopropylmethyl)urea is O=C(NCC1CC1)Nc1nc2ccc(NCc3ccc(Cl)cc3F)nc2s1.
What is the InChIKey of 1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclopropylmethyl)urea?
The InChIKey is BWLPRQFCNDHHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5OS/c19-12-4-3-11(13(20)7-12)9-21-15-6-5-14-16(24-15)27-18(23-14)25-17(26)22-8-10-1-2-10/h3-7,10H,1-2,8-9H2,(H,21,24)(H2,22,23,25,26).
What are the key properties of 1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclopropylmethyl)urea?
1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclopropylmethyl)urea has a molecular weight of 405.89 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclopropylmethyl)urea is sourced from PubChem (CID 87892605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).