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

C21H23FN6O2S — CID 11676598

IUPAC4-fluoro-N-(morpholin-4-ylmethyl)-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide
SMILESO=C(NCN1CCOCC1)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1
InChIInChI=1S/C21H23FN6O2S/c22-17-5-4-15(20(29)26-14-28-7-9-30-10-8-28)11-18(17)24-12-16-13-25-21(31-16)27-19-3-1-2-6-23-19/h1-6,11,13,24H,7-10,12,14H2,(H,26,29)(H,23,25,27)
InChIKeyZMOIWKATKFSCCP-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.05
Rot. Bonds8

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

4-fluoro-N-(morpholin-4-ylmethyl)-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide (PubChem CID 11676598) has the molecular formula C21H23FN6O2S and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-fluoro-N-(morpholin-4-ylmethyl)-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide.

Molecular Properties

Compound Name4-fluoro-N-(morpholin-4-ylmethyl)-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide
PubChem CID11676598
Molecular FormulaC21H23FN6O2S
Molecular Weight442.52 g/mol
Exact Mass442.16
IUPAC Name4-fluoro-N-(morpholin-4-ylmethyl)-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide
SMILESO=C(NCN1CCOCC1)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1
InChIInChI=1S/C21H23FN6O2S/c22-17-5-4-15(20(29)26-14-28-7-9-30-10-8-28)11-18(17)24-12-16-13-25-21(31-16)27-19-3-1-2-6-23-19/h1-6,11,13,24H,7-10,12,14H2,(H,26,29)(H,23,25,27)
InChIKeyZMOIWKATKFSCCP-UHFFFAOYSA-N
XLogP3.05
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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
N-[3-(dimethylamino)propyl]-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide
CID 22019095
4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 87446079
4-fluoro-N-(1-methylbenzimidazol-2-yl)-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide
CID 22019068
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
2-(morpholine-4-carbonyl)-4-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]benzoic acid
CID 20635294
N-[(4-fluorophenyl)methyl]-2-(2-morpholin-4-ylethylamino)pyridine-4-carboxamide
CID 109168036
3-[(2-morpholin-4-ylacetyl)amino]-N-(5-pyridin-2-ylpyrazin-2-yl)-4-(trifluoromethoxy)benzamide
CID 118390484
3,4-difluoro-N-(4-morpholin-4-ylbutyl)benzamide
CID 51082239
N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
CID 977791
5-chloro-2-hydroxy-N-(morpholin-4-ylmethyl)benzamide
CID 86181913

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(morpholin-4-ylmethyl)-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide?
The IUPAC name of 4-fluoro-N-(morpholin-4-ylmethyl)-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide (CID 11676598) is 4-fluoro-N-(morpholin-4-ylmethyl)-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide.
What is the SMILES notation for 4-fluoro-N-(morpholin-4-ylmethyl)-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide?
The canonical SMILES for 4-fluoro-N-(morpholin-4-ylmethyl)-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide is O=C(NCN1CCOCC1)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1.
What is the InChIKey of 4-fluoro-N-(morpholin-4-ylmethyl)-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide?
The InChIKey is ZMOIWKATKFSCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2S/c22-17-5-4-15(20(29)26-14-28-7-9-30-10-8-28)11-18(17)24-12-16-13-25-21(31-16)27-19-3-1-2-6-23-19/h1-6,11,13,24H,7-10,12,14H2,(H,26,29)(H,23,25,27).
What are the key properties of 4-fluoro-N-(morpholin-4-ylmethyl)-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide?
4-fluoro-N-(morpholin-4-ylmethyl)-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide has a molecular weight of 442.52 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(morpholin-4-ylmethyl)-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide is sourced from PubChem (CID 11676598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).