4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-(3-pyrrolidin-1-ylpropyl)benzamide

C23H27FN6OS — CID 22019132

IUPAC4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESO=C(NCCCN1CCCC1)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1
InChIInChI=1S/C23H27FN6OS/c24-19-8-7-17(22(31)26-10-5-13-30-11-3-4-12-30)14-20(19)27-15-18-16-28-23(32-18)29-21-6-1-2-9-25-21/h1-2,6-9,14,16,27H,3-5,10-13,15H2,(H,26,31)(H,25,28,29)
InChIKeyUTJXIUQSYBTXRI-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.25
Rot. Bonds10

About 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-(3-pyrrolidin-1-ylpropyl)benzamide

4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-(3-pyrrolidin-1-ylpropyl)benzamide (PubChem CID 22019132) has the molecular formula C23H27FN6OS and a molecular weight of 454.58 g/mol. Its IUPAC name is 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-(3-pyrrolidin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-(3-pyrrolidin-1-ylpropyl)benzamide
PubChem CID22019132
Molecular FormulaC23H27FN6OS
Molecular Weight454.58 g/mol
Exact Mass454.20
IUPAC Name4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESO=C(NCCCN1CCCC1)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1
InChIInChI=1S/C23H27FN6OS/c24-19-8-7-17(22(31)26-10-5-13-30-11-3-4-12-30)14-20(19)27-15-18-16-28-23(32-18)29-21-6-1-2-9-25-21/h1-2,6-9,14,16,27H,3-5,10-13,15H2,(H,26,31)(H,25,28,29)
InChIKeyUTJXIUQSYBTXRI-UHFFFAOYSA-N
XLogP4.25
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.25
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-[3-(dimethylamino)propyl]-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide
CID 22019095
4-fluoro-N-(morpholin-4-ylmethyl)-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide
CID 11676598
4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 87446079
3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]methylamino]-N-cyclopropyl-4-fluorobenzamide
CID 22019144
N-(2-morpholin-4-ylethyl)-2-(pyridin-2-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117088236
4-amino-3-fluoro-N-(3-piperidin-1-ylpropyl)benzamide
CID 62682209
2-(2-fluorophenyl)-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride
CID 24783746
2-(2-fluorophenyl)-N-(3-piperidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571912
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]naphthalene-2-carboxamide
CID 31413320
3-(3,4-difluorophenoxy)-N-(3-piperidin-1-ylpropyl)benzamide
CID 58945403
2-bromo-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide
CID 103753970
3,4-difluoro-N-(4-morpholin-4-ylbutyl)benzamide
CID 51082239

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The IUPAC name of 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-(3-pyrrolidin-1-ylpropyl)benzamide (CID 22019132) is 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-(3-pyrrolidin-1-ylpropyl)benzamide.
What is the SMILES notation for 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The canonical SMILES for 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-(3-pyrrolidin-1-ylpropyl)benzamide is O=C(NCCCN1CCCC1)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1.
What is the InChIKey of 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The InChIKey is UTJXIUQSYBTXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6OS/c24-19-8-7-17(22(31)26-10-5-13-30-11-3-4-12-30)14-20(19)27-15-18-16-28-23(32-18)29-21-6-1-2-9-25-21/h1-2,6-9,14,16,27H,3-5,10-13,15H2,(H,26,31)(H,25,28,29).
What are the key properties of 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-(3-pyrrolidin-1-ylpropyl)benzamide has a molecular weight of 454.58 g/mol, XLogP of 4.25, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-(3-pyrrolidin-1-ylpropyl)benzamide is sourced from PubChem (CID 22019132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).