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

C29H23N5O3S — CID 59454483

IUPACN-[3-[[7-cyano-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)sc4c3C#N)c2)c1
InChIInChI=1S/C29H23N5O3S/c1-29(2,16-31)19-6-3-5-18(13-19)27(36)32-20-7-4-8-21(14-20)37-24-12-11-23-25(22(24)15-30)38-28(33-23)34-26(35)17-9-10-17/h3-8,11-14,17H,9-10H2,1-2H3,(H,32,36)(H,33,34,35)
InChIKeySCBRZJLDCOOJMH-UHFFFAOYSA-N
MW521.60 g/mol
LogP6.36
Rot. Bonds7

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

N-[3-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide (PubChem CID 59454483) has the molecular formula C29H23N5O3S and a molecular weight of 521.60 g/mol. Its IUPAC name is N-[3-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide.

Molecular Properties

Compound NameN-[3-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide
PubChem CID59454483
Molecular FormulaC29H23N5O3S
Molecular Weight521.60 g/mol
Exact Mass521.15
IUPAC NameN-[3-[[7-cyano-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)sc4c3C#N)c2)c1
InChIInChI=1S/C29H23N5O3S/c1-29(2,16-31)19-6-3-5-18(13-19)27(36)32-20-7-4-8-21(14-20)37-24-12-11-23-25(22(24)15-30)38-28(33-23)34-26(35)17-9-10-17/h3-8,11-14,17H,9-10H2,1-2H3,(H,32,36)(H,33,34,35)
InChIKeySCBRZJLDCOOJMH-UHFFFAOYSA-N
XLogP6.36
TPSA127.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.60
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide?
The IUPAC name of N-[3-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide (CID 59454483) is N-[3-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide.
What is the SMILES notation for N-[3-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide?
The canonical SMILES for N-[3-[[7-cyano-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)sc4c3C#N)c2)c1.
What is the InChIKey of N-[3-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide?
The InChIKey is SCBRZJLDCOOJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O3S/c1-29(2,16-31)19-6-3-5-18(13-19)27(36)32-20-7-4-8-21(14-20)37-24-12-11-23-25(22(24)15-30)38-28(33-23)34-26(35)17-9-10-17/h3-8,11-14,17H,9-10H2,1-2H3,(H,32,36)(H,33,34,35).
What are the key properties of N-[3-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide?
N-[3-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide has a molecular weight of 521.60 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide is sourced from PubChem (CID 59454483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).