2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide

C22H21ClN6O3S — CID 86656991

IUPAC2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)NCC(=O)N3CCOCC3)ccc21
InChIInChI=1S/C22H21ClN6O3S/c1-28-17-5-2-13(20(31)24-12-19(30)29-6-8-32-9-7-29)10-16(17)25-21(28)27-22-26-15-4-3-14(23)11-18(15)33-22/h2-5,10-11H,6-9,12H2,1H3,(H,24,31)(H,25,26,27)
InChIKeyQEFILUWOQLWGKV-UHFFFAOYSA-N
MW484.97 g/mol
LogP3.17
Rot. Bonds5

About 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide

2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide (PubChem CID 86656991) has the molecular formula C22H21ClN6O3S and a molecular weight of 484.97 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide
PubChem CID86656991
Molecular FormulaC22H21ClN6O3S
Molecular Weight484.97 g/mol
Exact Mass484.11
IUPAC Name2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)NCC(=O)N3CCOCC3)ccc21
InChIInChI=1S/C22H21ClN6O3S/c1-28-17-5-2-13(20(31)24-12-19(30)29-6-8-32-9-7-29)10-16(17)25-21(28)27-22-26-15-4-3-14(23)11-18(15)33-22/h2-5,10-11H,6-9,12H2,1H3,(H,24,31)(H,25,26,27)
InChIKeyQEFILUWOQLWGKV-UHFFFAOYSA-N
XLogP3.17
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.97
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide 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 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide (CID 86656991) is 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide is Cn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)NCC(=O)N3CCOCC3)ccc21.
What is the InChIKey of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide?
The InChIKey is QEFILUWOQLWGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O3S/c1-28-17-5-2-13(20(31)24-12-19(30)29-6-8-32-9-7-29)10-16(17)25-21(28)27-22-26-15-4-3-14(23)11-18(15)33-22/h2-5,10-11H,6-9,12H2,1H3,(H,24,31)(H,25,26,27).
What are the key properties of 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide?
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide has a molecular weight of 484.97 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 86656991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).