2-tert-butyl-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

C21H27N5OS2 — CID 46540590

IUPAC2-tert-butyl-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(C(C)(C)C)nc2sc(C(=O)Nc3nnc(C4CCCCC4)s3)c(C)c12
InChIInChI=1S/C21H27N5OS2/c1-11-14-12(2)22-19(21(3,4)5)24-18(14)28-15(11)16(27)23-20-26-25-17(29-20)13-9-7-6-8-10-13/h13H,6-10H2,1-5H3,(H,23,26,27)
InChIKeyLWQDKJAHPYPYER-UHFFFAOYSA-N
MW429.62 g/mol
LogP5.76
Rot. Bonds3

About 2-tert-butyl-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

2-tert-butyl-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 46540590) has the molecular formula C21H27N5OS2 and a molecular weight of 429.62 g/mol. Its IUPAC name is 2-tert-butyl-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID46540590
Molecular FormulaC21H27N5OS2
Molecular Weight429.62 g/mol
Exact Mass429.17
IUPAC Name2-tert-butyl-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(C(C)(C)C)nc2sc(C(=O)Nc3nnc(C4CCCCC4)s3)c(C)c12
InChIInChI=1S/C21H27N5OS2/c1-11-14-12(2)22-19(21(3,4)5)24-18(14)28-15(11)16(27)23-20-26-25-17(29-20)13-9-7-6-8-10-13/h13H,6-10H2,1-5H3,(H,23,26,27)
InChIKeyLWQDKJAHPYPYER-UHFFFAOYSA-N
XLogP5.76
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.62
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-tert-butyl-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-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-tert-butyl-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-tert-butyl-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide (CID 46540590) is 2-tert-butyl-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-tert-butyl-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1nc(C(C)(C)C)nc2sc(C(=O)Nc3nnc(C4CCCCC4)s3)c(C)c12.
What is the InChIKey of 2-tert-butyl-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is LWQDKJAHPYPYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS2/c1-11-14-12(2)22-19(21(3,4)5)24-18(14)28-15(11)16(27)23-20-26-25-17(29-20)13-9-7-6-8-10-13/h13H,6-10H2,1-5H3,(H,23,26,27).
What are the key properties of 2-tert-butyl-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
2-tert-butyl-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 429.62 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46540590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).