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

C21H25FN6OS — CID 22019095

IUPACN-[3-(dimethylamino)propyl]-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide
SMILESCN(C)CCCNC(=O)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1
InChIInChI=1S/C21H25FN6OS/c1-28(2)11-5-10-24-20(29)15-7-8-17(22)18(12-15)25-13-16-14-26-21(30-16)27-19-6-3-4-9-23-19/h3-4,6-9,12,14,25H,5,10-11,13H2,1-2H3,(H,24,29)(H,23,26,27)
InChIKeyLPRFSSJHHUAUKQ-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.71
Rot. Bonds10

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

N-[3-(dimethylamino)propyl]-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide (PubChem CID 22019095) has the molecular formula C21H25FN6OS and a molecular weight of 428.54 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide
PubChem CID22019095
Molecular FormulaC21H25FN6OS
Molecular Weight428.54 g/mol
Exact Mass428.18
IUPAC NameN-[3-(dimethylamino)propyl]-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide
SMILESCN(C)CCCNC(=O)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1
InChIInChI=1S/C21H25FN6OS/c1-28(2)11-5-10-24-20(29)15-7-8-17(22)18(12-15)25-13-16-14-26-21(30-16)27-19-6-3-4-9-23-19/h3-4,6-9,12,14,25H,5,10-11,13H2,1-2H3,(H,24,29)(H,23,26,27)
InChIKeyLPRFSSJHHUAUKQ-UHFFFAOYSA-N
XLogP3.71
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.71
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

4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 22019132
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
6-[[5-[[5-(cyclopropylcarbamoyl)-2,4-difluoroanilino]methyl]-1,3-thiazol-2-yl]amino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide
CID 22019165
1-[3-(dimethylamino)propyl]-3-pyridin-2-ylurea
CID 47237954
2-N-[3-(dimethylamino)propyl]-4-N-(2-fluorophenyl)pyridine-2,4-dicarboxamide
CID 109084078
2-[2-(dimethylamino)ethylamino]-N-[3-(dimethylamino)propyl]pyridine-4-carboxamide
CID 109167778
2-N-[3-(dimethylamino)propyl]-4-N-[(2-fluorophenyl)methyl]pyridine-2,4-dicarboxamide
CID 109084012
N-[3-(dimethylamino)propyl]-3-fluoropyridine-2-carboxamide
CID 110474763
N-[3-(dimethylamino)propyl]-6-(2-ethylanilino)pyridine-3-carboxamide
CID 109154445
N-[2-(dimethylamino)ethyl]-2-[(2-fluorophenyl)methylamino]pyridine-4-carboxamide
CID 109167657

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide (CID 22019095) is N-[3-(dimethylamino)propyl]-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide is CN(C)CCCNC(=O)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide?
The InChIKey is LPRFSSJHHUAUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6OS/c1-28(2)11-5-10-24-20(29)15-7-8-17(22)18(12-15)25-13-16-14-26-21(30-16)27-19-6-3-4-9-23-19/h3-4,6-9,12,14,25H,5,10-11,13H2,1-2H3,(H,24,29)(H,23,26,27).
What are the key properties of N-[3-(dimethylamino)propyl]-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide?
N-[3-(dimethylamino)propyl]-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide has a molecular weight of 428.54 g/mol, XLogP of 3.71, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide is sourced from PubChem (CID 22019095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).