N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2-chlorophenyl]-2-chloro-3-(1-cyanocyclopropyl)benzamide

C25H17Cl2N5O3S — CID 59506997

IUPACN-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2-chlorophenyl]-2-chloro-3-(1-cyanocyclopropyl)benzamide
SMILESCC(=O)Nc1nc2ccc(Oc3ccc(Cl)c(NC(=O)c4cccc(C5(C#N)CC5)c4Cl)c3)nc2s1
InChIInChI=1S/C25H17Cl2N5O3S/c1-13(33)29-24-31-18-7-8-20(32-23(18)36-24)35-14-5-6-17(26)19(11-14)30-22(34)15-3-2-4-16(21(15)27)25(12-28)9-10-25/h2-8,11H,9-10H2,1H3,(H,30,34)(H,29,31,33)
InChIKeyGOZDFONZHFERCP-UHFFFAOYSA-N
MW538.42 g/mol
LogP6.56
Rot. Bonds6

About N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2-chlorophenyl]-2-chloro-3-(1-cyanocyclopropyl)benzamide

N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2-chlorophenyl]-2-chloro-3-(1-cyanocyclopropyl)benzamide (PubChem CID 59506997) has the molecular formula C25H17Cl2N5O3S and a molecular weight of 538.42 g/mol. Its IUPAC name is N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2-chlorophenyl]-2-chloro-3-(1-cyanocyclopropyl)benzamide.

Molecular Properties

Compound NameN-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2-chlorophenyl]-2-chloro-3-(1-cyanocyclopropyl)benzamide
PubChem CID59506997
Molecular FormulaC25H17Cl2N5O3S
Molecular Weight538.42 g/mol
Exact Mass537.04
IUPAC NameN-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2-chlorophenyl]-2-chloro-3-(1-cyanocyclopropyl)benzamide
SMILESCC(=O)Nc1nc2ccc(Oc3ccc(Cl)c(NC(=O)c4cccc(C5(C#N)CC5)c4Cl)c3)nc2s1
InChIInChI=1S/C25H17Cl2N5O3S/c1-13(33)29-24-31-18-7-8-20(32-23(18)36-24)35-14-5-6-17(26)19(11-14)30-22(34)15-3-2-4-16(21(15)27)25(12-28)9-10-25/h2-8,11H,9-10H2,1H3,(H,30,34)(H,29,31,33)
InChIKeyGOZDFONZHFERCP-UHFFFAOYSA-N
XLogP6.56
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.42
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)-methylamino]-2-fluorophenyl]-3-(1-cyanocyclopropyl)-2-(iodomethyl)benzamide
CID 89330705
2-chloro-N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 87445766
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
tert-butyl N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2,4-difluorophenyl]carbamate
CID 91433615
[4-chloro-2-fluoro-5-[[2-(propanoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]carbamic acid
CID 87446414
N-[4-chloro-5-[[2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluorophenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 59506915
N-[5-(5-amino-2-chloro-4-fluorophenoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]propanamide
CID 86646047
N-[5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluoro-4-iodophenyl]-2-fluoro-3-(trifluoromethyl)benzamide
CID 89032922
N-[3-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 59507013
N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21048006
N-[3-[(2-acetamido-1,3-benzothiazol-6-yl)oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 86655392

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2-chlorophenyl]-2-chloro-3-(1-cyanocyclopropyl)benzamide?
The IUPAC name of N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2-chlorophenyl]-2-chloro-3-(1-cyanocyclopropyl)benzamide (CID 59506997) is N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2-chlorophenyl]-2-chloro-3-(1-cyanocyclopropyl)benzamide.
What is the SMILES notation for N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2-chlorophenyl]-2-chloro-3-(1-cyanocyclopropyl)benzamide?
The canonical SMILES for N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2-chlorophenyl]-2-chloro-3-(1-cyanocyclopropyl)benzamide is CC(=O)Nc1nc2ccc(Oc3ccc(Cl)c(NC(=O)c4cccc(C5(C#N)CC5)c4Cl)c3)nc2s1.
What is the InChIKey of N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2-chlorophenyl]-2-chloro-3-(1-cyanocyclopropyl)benzamide?
The InChIKey is GOZDFONZHFERCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2N5O3S/c1-13(33)29-24-31-18-7-8-20(32-23(18)36-24)35-14-5-6-17(26)19(11-14)30-22(34)15-3-2-4-16(21(15)27)25(12-28)9-10-25/h2-8,11H,9-10H2,1H3,(H,30,34)(H,29,31,33).
What are the key properties of N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2-chlorophenyl]-2-chloro-3-(1-cyanocyclopropyl)benzamide?
N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2-chlorophenyl]-2-chloro-3-(1-cyanocyclopropyl)benzamide has a molecular weight of 538.42 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2-chlorophenyl]-2-chloro-3-(1-cyanocyclopropyl)benzamide is sourced from PubChem (CID 59506997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).