N-[3-[[7-chloro-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide

C28H23ClN4O3S — CID 59454473

IUPACN-[3-[[7-chloro-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide
SMILESCC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3Cl)c2)c1
InChIInChI=1S/C28H23ClN4O3S/c1-28(2,15-30)18-6-3-5-17(13-18)26(35)31-19-7-4-8-20(14-19)36-22-12-11-21-24(23(22)29)37-27(32-21)33-25(34)16-9-10-16/h3-8,11-14,16H,9-10H2,1-2H3,(H,31,35)(H,32,33,34)
InChIKeyBIVRSXOAEUVITI-UHFFFAOYSA-N
MW531.04 g/mol
LogP7.14
Rot. Bonds7

About N-[3-[[7-chloro-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide

N-[3-[[7-chloro-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide (PubChem CID 59454473) has the molecular formula C28H23ClN4O3S and a molecular weight of 531.04 g/mol. Its IUPAC name is N-[3-[[7-chloro-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide.

Molecular Properties

Compound NameN-[3-[[7-chloro-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide
PubChem CID59454473
Molecular FormulaC28H23ClN4O3S
Molecular Weight531.04 g/mol
Exact Mass530.12
IUPAC NameN-[3-[[7-chloro-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide
SMILESCC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3Cl)c2)c1
InChIInChI=1S/C28H23ClN4O3S/c1-28(2,15-30)18-6-3-5-17(13-18)26(35)31-19-7-4-8-20(14-19)36-22-12-11-21-24(23(22)29)37-27(32-21)33-25(34)16-9-10-16/h3-8,11-14,16H,9-10H2,1-2H3,(H,31,35)(H,32,33,34)
InChIKeyBIVRSXOAEUVITI-UHFFFAOYSA-N
XLogP7.14
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.04
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]benzamide
CID 57387077
3-(2-aminopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(dimethylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide
CID 87164314
N-[3-[(2-acetamido-1,3-benzothiazol-6-yl)oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 86655392
3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-1H-imidazo[4,5-b]pyridin-5-yl]oxy]phenyl]benzamide
CID 57387329
methyl 6-[3-[[3-(1-cyanopropyl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylate
CID 87373966
3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 86655380
N-[3-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 59507013
N-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(2-methylbut-3-yn-2-yl)benzamide
CID 86644693
N-[7-amino-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 88865817
N-[3-[3-amino-4-[N'-(cyclopropanecarbonyl)carbamimidoyl]phenoxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 143770345
N-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(trifluoromethoxy)benzamide
CID 59454480
N-[3-[2-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 58349020

Frequently Asked Questions

What is the IUPAC name of N-[3-[[7-chloro-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide?
The IUPAC name of N-[3-[[7-chloro-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide (CID 59454473) is N-[3-[[7-chloro-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide.
What is the SMILES notation for N-[3-[[7-chloro-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide?
The canonical SMILES for N-[3-[[7-chloro-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide is CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3Cl)c2)c1.
What is the InChIKey of N-[3-[[7-chloro-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide?
The InChIKey is BIVRSXOAEUVITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4O3S/c1-28(2,15-30)18-6-3-5-17(13-18)26(35)31-19-7-4-8-20(14-19)36-22-12-11-21-24(23(22)29)37-27(32-21)33-25(34)16-9-10-16/h3-8,11-14,16H,9-10H2,1-2H3,(H,31,35)(H,32,33,34).
What are the key properties of N-[3-[[7-chloro-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide?
N-[3-[[7-chloro-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide has a molecular weight of 531.04 g/mol, XLogP of 7.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[7-chloro-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide is sourced from PubChem (CID 59454473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).