N-[5-[3-[[3-(1-cyanocyclopropyl)benzoyl]amino]-4-methylphenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1,3-oxazole-4-carboxamide

C28H20N6O4S — CID 59507008

IUPACN-[5-[3-[[3-(1-cyanocyclopropyl)benzoyl]amino]-4-methylphenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1,3-oxazole-4-carboxamide
SMILESCc1ccc(Oc2ccc3nc(NC(=O)c4cocn4)sc3n2)cc1NC(=O)c1cccc(C2(C#N)CC2)c1
InChIInChI=1S/C28H20N6O4S/c1-16-5-6-19(12-21(16)31-24(35)17-3-2-4-18(11-17)28(14-29)9-10-28)38-23-8-7-20-26(33-23)39-27(32-20)34-25(36)22-13-37-15-30-22/h2-8,11-13,15H,9-10H2,1H3,(H,31,35)(H,32,34,36)
InChIKeyNYPKYWRMHXDGOT-UHFFFAOYSA-N
MW536.57 g/mol
LogP5.84
Rot. Bonds7

About N-[5-[3-[[3-(1-cyanocyclopropyl)benzoyl]amino]-4-methylphenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1,3-oxazole-4-carboxamide

N-[5-[3-[[3-(1-cyanocyclopropyl)benzoyl]amino]-4-methylphenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1,3-oxazole-4-carboxamide (PubChem CID 59507008) has the molecular formula C28H20N6O4S and a molecular weight of 536.57 g/mol. Its IUPAC name is N-[5-[3-[[3-(1-cyanocyclopropyl)benzoyl]amino]-4-methylphenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[3-[[3-(1-cyanocyclopropyl)benzoyl]amino]-4-methylphenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1,3-oxazole-4-carboxamide
PubChem CID59507008
Molecular FormulaC28H20N6O4S
Molecular Weight536.57 g/mol
Exact Mass536.13
IUPAC NameN-[5-[3-[[3-(1-cyanocyclopropyl)benzoyl]amino]-4-methylphenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1,3-oxazole-4-carboxamide
SMILESCc1ccc(Oc2ccc3nc(NC(=O)c4cocn4)sc3n2)cc1NC(=O)c1cccc(C2(C#N)CC2)c1
InChIInChI=1S/C28H20N6O4S/c1-16-5-6-19(12-21(16)31-24(35)17-3-2-4-18(11-17)28(14-29)9-10-28)38-23-8-7-20-26(33-23)39-27(32-20)34-25(36)22-13-37-15-30-22/h2-8,11-13,15H,9-10H2,1H3,(H,31,35)(H,32,34,36)
InChIKeyNYPKYWRMHXDGOT-UHFFFAOYSA-N
XLogP5.84
TPSA143.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.57
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
N-[5-[(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]-2-chlorophenyl]-2-chloro-3-(1-cyanocyclopropyl)benzamide
CID 59506997
N-[3-[(2-amino-1,3-benzothiazol-6-yl)oxy]-4-methoxyphenyl]-3-(1-cyanocyclopropyl)benzamide
CID 86655365
3-(1-cyanocyclopropyl)-N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide
CID 58349057
N-(5-chloro-2-methylphenyl)-1,3-oxazole-4-carboxamide
CID 110689561
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
N-[3-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 59507013
3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide
CID 59506940
N-[3-[[2-[(2-chloroacetyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-ethylphenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 86646004
3-(2-cyanopropan-2-yl)-N-[3-[[2-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-4-methylphenyl]benzamide;dihydrochloride
CID 87446075
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-(4-methyl-1,3-thiazol-2-yl)-1,3-oxazole-4-carboxamide
CID 110689621

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[[3-(1-cyanocyclopropyl)benzoyl]amino]-4-methylphenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 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) is N-[5-[3-[[3-(1-cyanocyclopropyl)benzoyl]amino]-4-methylphenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[5-[3-[[3-(1-cyanocyclopropyl)benzoyl]amino]-4-methylphenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[5-[3-[[3-(1-cyanocyclopropyl)benzoyl]amino]-4-methylphenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1,3-oxazole-4-carboxamide is Cc1ccc(Oc2ccc3nc(NC(=O)c4cocn4)sc3n2)cc1NC(=O)c1cccc(C2(C#N)CC2)c1.
What is the InChIKey of N-[5-[3-[[3-(1-cyanocyclopropyl)benzoyl]amino]-4-methylphenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is NYPKYWRMHXDGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N6O4S/c1-16-5-6-19(12-21(16)31-24(35)17-3-2-4-18(11-17)28(14-29)9-10-28)38-23-8-7-20-26(33-23)39-27(32-20)34-25(36)22-13-37-15-30-22/h2-8,11-13,15H,9-10H2,1H3,(H,31,35)(H,32,34,36).
What are the key properties of N-[5-[3-[[3-(1-cyanocyclopropyl)benzoyl]amino]-4-methylphenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1,3-oxazole-4-carboxamide?
N-[5-[3-[[3-(1-cyanocyclopropyl)benzoyl]amino]-4-methylphenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 536.57 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[[3-(1-cyanocyclopropyl)benzoyl]amino]-4-methylphenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 59507008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).