N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide

C21H24N4OS2 — CID 509868

IUPACN-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC1(C)C2CC[C@@H](CNc3nnc(NC(=O)c4cc5ccccc5s4)s3)C1C2
InChIInChI=1S/C21H24N4OS2/c1-21(2)14-8-7-13(15(21)10-14)11-22-19-24-25-20(28-19)23-18(26)17-9-12-5-3-4-6-16(12)27-17/h3-6,9,13-15H,7-8,10-11H2,1-2H3,(H,22,24)(H,23,25,26)/t13-,14?,15?/m0/s1
InChIKeyZXCPZUQJTUIQHM-NFOMZHRRSA-N
MW412.58 g/mol
LogP5.49
Rot. Bonds5

About N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide

N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 509868) has the molecular formula C21H24N4OS2 and a molecular weight of 412.58 g/mol. Its IUPAC name is N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID509868
Molecular FormulaC21H24N4OS2
Molecular Weight412.58 g/mol
Exact Mass412.14
IUPAC NameN-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC1(C)C2CC[C@@H](CNc3nnc(NC(=O)c4cc5ccccc5s4)s3)C1C2
InChIInChI=1S/C21H24N4OS2/c1-21(2)14-8-7-13(15(21)10-14)11-22-19-24-25-20(28-19)23-18(26)17-9-12-5-3-4-6-16(12)27-17/h3-6,9,13-15H,7-8,10-11H2,1-2H3,(H,22,24)(H,23,25,26)/t13-,14?,15?/m0/s1
InChIKeyZXCPZUQJTUIQHM-NFOMZHRRSA-N
XLogP5.49
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-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 N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide (CID 509868) is N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide is CC1(C)C2CC[C@@H](CNc3nnc(NC(=O)c4cc5ccccc5s4)s3)C1C2.
What is the InChIKey of N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is ZXCPZUQJTUIQHM-NFOMZHRRSA-N. The full InChI is InChI=1S/C21H24N4OS2/c1-21(2)14-8-7-13(15(21)10-14)11-22-19-24-25-20(28-19)23-18(26)17-9-12-5-3-4-6-16(12)27-17/h3-6,9,13-15H,7-8,10-11H2,1-2H3,(H,22,24)(H,23,25,26)/t13-,14?,15?/m0/s1.
What are the key properties of N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide?
N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 412.58 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 509868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).