3-(1-cyanocyclopropyl)-N-[3-[[2-[(2-hydroxyacetyl)amino]-1,2-dihydro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide

C25H21N5O4S — CID 118486129

IUPAC3-(1-cyanocyclopropyl)-N-[3-[[2-[(2-hydroxyacetyl)amino]-1,2-dihydro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide
SMILESN#CC1(c2cccc(C(=O)Nc3cccc(Oc4ccc5c(n4)SC(NC(=O)CO)N5)c3)c2)CC1
InChIInChI=1S/C25H21N5O4S/c26-14-25(9-10-25)16-4-1-3-15(11-16)22(33)27-17-5-2-6-18(12-17)34-21-8-7-19-23(30-21)35-24(28-19)29-20(32)13-31/h1-8,11-12,24,28,31H,9-10,13H2,(H,27,33)(H,29,32)
InChIKeyVXJZGZTZPQZASH-UHFFFAOYSA-N
MW487.54 g/mol
LogP3.59
Rot. Bonds7

About 3-(1-cyanocyclopropyl)-N-[3-[[2-[(2-hydroxyacetyl)amino]-1,2-dihydro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide

3-(1-cyanocyclopropyl)-N-[3-[[2-[(2-hydroxyacetyl)amino]-1,2-dihydro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide (PubChem CID 118486129) has the molecular formula C25H21N5O4S and a molecular weight of 487.54 g/mol. Its IUPAC name is 3-(1-cyanocyclopropyl)-N-[3-[[2-[(2-hydroxyacetyl)amino]-1,2-dihydro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide.

Molecular Properties

Compound Name3-(1-cyanocyclopropyl)-N-[3-[[2-[(2-hydroxyacetyl)amino]-1,2-dihydro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide
PubChem CID118486129
Molecular FormulaC25H21N5O4S
Molecular Weight487.54 g/mol
Exact Mass487.13
IUPAC Name3-(1-cyanocyclopropyl)-N-[3-[[2-[(2-hydroxyacetyl)amino]-1,2-dihydro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide
SMILESN#CC1(c2cccc(C(=O)Nc3cccc(Oc4ccc5c(n4)SC(NC(=O)CO)N5)c3)c2)CC1
InChIInChI=1S/C25H21N5O4S/c26-14-25(9-10-25)16-4-1-3-15(11-16)22(33)27-17-5-2-6-18(12-17)34-21-8-7-19-23(30-21)35-24(28-19)29-20(32)13-31/h1-8,11-12,24,28,31H,9-10,13H2,(H,27,33)(H,29,32)
InChIKeyVXJZGZTZPQZASH-UHFFFAOYSA-N
XLogP3.59
TPSA136.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-(1-cyanocyclopropyl)-N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide
CID 58349057
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CID 86655365
3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-1H-imidazo[4,5-b]pyridin-5-yl]oxy]phenyl]benzamide
CID 57387329
3-(1-cyanocyclopropyl)-N-[(4-methylidenecyclohexyl)methyl]benzamide
CID 166302999
N-[5-[3-[[3-(1-cyanocyclopropyl)benzoyl]amino]-4-methylphenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1,3-oxazole-4-carboxamide
CID 59507008
N-[3-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 59507013
N-cyclopropyl-3-[(3-phenoxybenzoyl)amino]benzamide
CID 9438583
N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-(1-cyanocyclopropyl)benzamide
CID 166039838
3-(2-cyanopropan-2-yl)-N-[3-[[2-[5-(4-methylpiperazin-1-yl)-4-oxopentyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide
CID 152925659
4-chloro-N-[3-(1-cyanocyclopropyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide
CID 135385784
3-cyano-N-(3-methoxyphenyl)benzamide
CID 2709744
3-(1-cyanocyclopropyl)-N-[2-methyl-5-[[2-[2-(1,3-oxazol-4-yl)-2-oxoethyl]-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide
CID 58349072

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyanocyclopropyl)-N-[3-[[2-[(2-hydroxyacetyl)amino]-1,2-dihydro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide?
The IUPAC name of 3-(1-cyanocyclopropyl)-N-[3-[[2-[(2-hydroxyacetyl)amino]-1,2-dihydro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide (CID 118486129) is 3-(1-cyanocyclopropyl)-N-[3-[[2-[(2-hydroxyacetyl)amino]-1,2-dihydro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide.
What is the SMILES notation for 3-(1-cyanocyclopropyl)-N-[3-[[2-[(2-hydroxyacetyl)amino]-1,2-dihydro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide?
The canonical SMILES for 3-(1-cyanocyclopropyl)-N-[3-[[2-[(2-hydroxyacetyl)amino]-1,2-dihydro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide is N#CC1(c2cccc(C(=O)Nc3cccc(Oc4ccc5c(n4)SC(NC(=O)CO)N5)c3)c2)CC1.
What is the InChIKey of 3-(1-cyanocyclopropyl)-N-[3-[[2-[(2-hydroxyacetyl)amino]-1,2-dihydro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide?
The InChIKey is VXJZGZTZPQZASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O4S/c26-14-25(9-10-25)16-4-1-3-15(11-16)22(33)27-17-5-2-6-18(12-17)34-21-8-7-19-23(30-21)35-24(28-19)29-20(32)13-31/h1-8,11-12,24,28,31H,9-10,13H2,(H,27,33)(H,29,32).
What are the key properties of 3-(1-cyanocyclopropyl)-N-[3-[[2-[(2-hydroxyacetyl)amino]-1,2-dihydro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide?
3-(1-cyanocyclopropyl)-N-[3-[[2-[(2-hydroxyacetyl)amino]-1,2-dihydro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide has a molecular weight of 487.54 g/mol, XLogP of 3.59, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyanocyclopropyl)-N-[3-[[2-[(2-hydroxyacetyl)amino]-1,2-dihydro-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]benzamide is sourced from PubChem (CID 118486129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).