(2R)-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C28H26N6O2S3 — CID 126343898

IUPAC(2R)-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1nncn1C)C(=O)Nc1ccc2nc(SCC(=O)NC(c3ccccc3)c3ccccc3)sc2c1
InChIInChI=1S/C28H26N6O2S3/c1-18(38-27-33-29-17-34(27)2)26(36)30-21-13-14-22-23(15-21)39-28(31-22)37-16-24(35)32-25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-15,17-18,25H,16H2,1-2H3,(H,30,36)(H,32,35)/t18-/m1/s1
InChIKeyVCHGWOTVASQGRF-GOSISDBHSA-N
MW574.76 g/mol
LogP5.54
Rot. Bonds10

About (2R)-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2R)-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 126343898) has the molecular formula C28H26N6O2S3 and a molecular weight of 574.76 g/mol. Its IUPAC name is (2R)-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID126343898
Molecular FormulaC28H26N6O2S3
Molecular Weight574.76 g/mol
Exact Mass574.13
IUPAC Name(2R)-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1nncn1C)C(=O)Nc1ccc2nc(SCC(=O)NC(c3ccccc3)c3ccccc3)sc2c1
InChIInChI=1S/C28H26N6O2S3/c1-18(38-27-33-29-17-34(27)2)26(36)30-21-13-14-22-23(15-21)39-28(31-22)37-16-24(35)32-25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-15,17-18,25H,16H2,1-2H3,(H,30,36)(H,32,35)/t18-/m1/s1
InChIKeyVCHGWOTVASQGRF-GOSISDBHSA-N
XLogP5.54
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.76
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-2-(2-anilino-2-oxoethyl)sulfanyl-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 126341422
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 3382722
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 124530469
(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylpropanamide
CID 7831627
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7866881
2-[[6-(benzenesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-benzhydrylacetamide
CID 25038920
N-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 21214452
(2R)-N-(4-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2513738
N-(4-iodophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46526064
(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)propanamide
CID 7866717
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide
CID 8509475
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide
CID 46264207

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 126343898) is (2R)-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@@H](Sc1nncn1C)C(=O)Nc1ccc2nc(SCC(=O)NC(c3ccccc3)c3ccccc3)sc2c1.
What is the InChIKey of (2R)-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is VCHGWOTVASQGRF-GOSISDBHSA-N. The full InChI is InChI=1S/C28H26N6O2S3/c1-18(38-27-33-29-17-34(27)2)26(36)30-21-13-14-22-23(15-21)39-28(31-22)37-16-24(35)32-25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-15,17-18,25H,16H2,1-2H3,(H,30,36)(H,32,35)/t18-/m1/s1.
What are the key properties of (2R)-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2R)-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 574.76 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 126343898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).