N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide

C32H28N6O2S2 — CID 2420382

IUPACN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)CSc4nc5nn(-c6ccccc6)c(=O)c-5c5n4CCCCC5)cc3)sc2c1
InChIInChI=1S/C32H28N6O2S2/c1-20-11-16-24-26(18-20)42-30(34-24)21-12-14-22(15-13-21)33-27(39)19-41-32-35-29-28(25-10-6-3-7-17-37(25)32)31(40)38(36-29)23-8-4-2-5-9-23/h2,4-5,8-9,11-16,18H,3,6-7,10,17,19H2,1H3,(H,33,39)
InChIKeyHTWYZXVCNBRUKT-UHFFFAOYSA-N
MW592.75 g/mol
LogP6.58
Rot. Bonds6

About N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide (PubChem CID 2420382) has the molecular formula C32H28N6O2S2 and a molecular weight of 592.75 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide
PubChem CID2420382
Molecular FormulaC32H28N6O2S2
Molecular Weight592.75 g/mol
Exact Mass592.17
IUPAC NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)CSc4nc5nn(-c6ccccc6)c(=O)c-5c5n4CCCCC5)cc3)sc2c1
InChIInChI=1S/C32H28N6O2S2/c1-20-11-16-24-26(18-20)42-30(34-24)21-12-14-22(15-13-21)33-27(39)19-41-32-35-29-28(25-10-6-3-7-17-37(25)32)31(40)38(36-29)23-8-4-2-5-9-23/h2,4-5,8-9,11-16,18H,3,6-7,10,17,19H2,1H3,(H,33,39)
InChIKeyHTWYZXVCNBRUKT-UHFFFAOYSA-N
XLogP6.58
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.75
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-(3,5-dimethylphenyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide
CID 16526457
N-(cyclohexylmethyl)-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide
CID 16526465
2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 2633182
2-methyl-7-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 55737649
2-(2,5-dimethylphenyl)sulfanyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 4553833
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2355886
8-(1-oxo-1-phenylpropan-2-yl)sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
CID 16578582
2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 166183922
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 1496839
8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
CID 16611442
2-[[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 4907141
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 1314949

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide (CID 2420382) is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide is Cc1ccc2nc(-c3ccc(NC(=O)CSc4nc5nn(-c6ccccc6)c(=O)c-5c5n4CCCCC5)cc3)sc2c1.
What is the InChIKey of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide?
The InChIKey is HTWYZXVCNBRUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6O2S2/c1-20-11-16-24-26(18-20)42-30(34-24)21-12-14-22(15-13-21)33-27(39)19-41-32-35-29-28(25-10-6-3-7-17-37(25)32)31(40)38(36-29)23-8-4-2-5-9-23/h2,4-5,8-9,11-16,18H,3,6-7,10,17,19H2,1H3,(H,33,39).
What are the key properties of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide?
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide has a molecular weight of 592.75 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]acetamide is sourced from PubChem (CID 2420382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).