N-[3-[(2-amino-1,3-benzothiazol-6-yl)oxy]-4-methoxyphenyl]-3-(1-cyanocyclopropyl)benzamide

C25H20N4O3S — CID 86655365

IUPACN-[3-[(2-amino-1,3-benzothiazol-6-yl)oxy]-4-methoxyphenyl]-3-(1-cyanocyclopropyl)benzamide
SMILESCOc1ccc(NC(=O)c2cccc(C3(C#N)CC3)c2)cc1Oc1ccc2nc(N)sc2c1
InChIInChI=1S/C25H20N4O3S/c1-31-20-8-5-17(12-21(20)32-18-6-7-19-22(13-18)33-24(27)29-19)28-23(30)15-3-2-4-16(11-15)25(14-26)9-10-25/h2-8,11-13H,9-10H2,1H3,(H2,27,29)(H,28,30)
InChIKeyFOQCSGXAXVHPAB-UHFFFAOYSA-N
MW456.53 g/mol
LogP5.49
Rot. Bonds6

About N-[3-[(2-amino-1,3-benzothiazol-6-yl)oxy]-4-methoxyphenyl]-3-(1-cyanocyclopropyl)benzamide

N-[3-[(2-amino-1,3-benzothiazol-6-yl)oxy]-4-methoxyphenyl]-3-(1-cyanocyclopropyl)benzamide (PubChem CID 86655365) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is N-[3-[(2-amino-1,3-benzothiazol-6-yl)oxy]-4-methoxyphenyl]-3-(1-cyanocyclopropyl)benzamide.

Molecular Properties

Compound NameN-[3-[(2-amino-1,3-benzothiazol-6-yl)oxy]-4-methoxyphenyl]-3-(1-cyanocyclopropyl)benzamide
PubChem CID86655365
Molecular FormulaC25H20N4O3S
Molecular Weight456.53 g/mol
Exact Mass456.13
IUPAC NameN-[3-[(2-amino-1,3-benzothiazol-6-yl)oxy]-4-methoxyphenyl]-3-(1-cyanocyclopropyl)benzamide
SMILESCOc1ccc(NC(=O)c2cccc(C3(C#N)CC3)c2)cc1Oc1ccc2nc(N)sc2c1
InChIInChI=1S/C25H20N4O3S/c1-31-20-8-5-17(12-21(20)32-18-6-7-19-22(13-18)33-24(27)29-19)28-23(30)15-3-2-4-16(11-15)25(14-26)9-10-25/h2-8,11-13H,9-10H2,1H3,(H2,27,29)(H,28,30)
InChIKeyFOQCSGXAXVHPAB-UHFFFAOYSA-N
XLogP5.49
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[(2-amino-1,3-benzothiazol-6-yl)oxy]-4-methoxyphenyl]-3-(1-cyanocyclopropyl)benzamide with MolForge

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Related Compounds

2-amino-N-(3,4-dimethoxyphenyl)-1,3-benzothiazole-6-carboxamide
CID 141297595
1-(2-amino-1,3-benzothiazol-6-yl)cyclopropane-1-carbonitrile
CID 116994151
N-(2-amino-1,3-benzothiazol-6-yl)-3-methylbenzamide
CID 50882009
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
3-(1-cyanocyclopropyl)-N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]benzamide
CID 58349057
N-(2-amino-1,3-benzothiazol-6-yl)benzamide
CID 823541
2-amino-N-(3,4-dimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 60636051
2-amino-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-benzothiazole-6-carboxamide
CID 110451687
N-[2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide
CID 17273906
N-[3-[1-[(2-amino-5-chloro-3-pyridinyl)oxy]ethyl]phenyl]-3-(1-cyanocyclopropyl)benzamide
CID 166039838
N-(2-amino-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 19894896
2-amino-N-(3,4-dichlorophenyl)-1,3-benzothiazole-6-carboxamide
CID 60635776

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-amino-1,3-benzothiazol-6-yl)oxy]-4-methoxyphenyl]-3-(1-cyanocyclopropyl)benzamide?
The IUPAC name of N-[3-[(2-amino-1,3-benzothiazol-6-yl)oxy]-4-methoxyphenyl]-3-(1-cyanocyclopropyl)benzamide (CID 86655365) is N-[3-[(2-amino-1,3-benzothiazol-6-yl)oxy]-4-methoxyphenyl]-3-(1-cyanocyclopropyl)benzamide.
What is the SMILES notation for N-[3-[(2-amino-1,3-benzothiazol-6-yl)oxy]-4-methoxyphenyl]-3-(1-cyanocyclopropyl)benzamide?
The canonical SMILES for N-[3-[(2-amino-1,3-benzothiazol-6-yl)oxy]-4-methoxyphenyl]-3-(1-cyanocyclopropyl)benzamide is COc1ccc(NC(=O)c2cccc(C3(C#N)CC3)c2)cc1Oc1ccc2nc(N)sc2c1.
What is the InChIKey of N-[3-[(2-amino-1,3-benzothiazol-6-yl)oxy]-4-methoxyphenyl]-3-(1-cyanocyclopropyl)benzamide?
The InChIKey is FOQCSGXAXVHPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3S/c1-31-20-8-5-17(12-21(20)32-18-6-7-19-22(13-18)33-24(27)29-19)28-23(30)15-3-2-4-16(11-15)25(14-26)9-10-25/h2-8,11-13H,9-10H2,1H3,(H2,27,29)(H,28,30).
What are the key properties of N-[3-[(2-amino-1,3-benzothiazol-6-yl)oxy]-4-methoxyphenyl]-3-(1-cyanocyclopropyl)benzamide?
N-[3-[(2-amino-1,3-benzothiazol-6-yl)oxy]-4-methoxyphenyl]-3-(1-cyanocyclopropyl)benzamide has a molecular weight of 456.53 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-amino-1,3-benzothiazol-6-yl)oxy]-4-methoxyphenyl]-3-(1-cyanocyclopropyl)benzamide is sourced from PubChem (CID 86655365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).