N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-methylthiadiazole-5-carboxamide

C21H25N5OS — CID 24793139

IUPACN-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)NC1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25N5OS/c1-13-19(28-25-24-13)20(27)23-17-6-5-7-18-16(17)12-22-26(18)15-10-8-14(9-11-15)21(2,3)4/h8-12,17H,5-7H2,1-4H3,(H,23,27)
InChIKeySPWXNXCGWJWGSB-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.14
Rot. Bonds3

About N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-methylthiadiazole-5-carboxamide

N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-methylthiadiazole-5-carboxamide (PubChem CID 24793139) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-methylthiadiazole-5-carboxamide
PubChem CID24793139
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC NameN-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)NC1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H25N5OS/c1-13-19(28-25-24-13)20(27)23-17-6-5-7-18-16(17)12-22-26(18)15-10-8-14(9-11-15)21(2,3)4/h8-12,17H,5-7H2,1-4H3,(H,23,27)
InChIKeySPWXNXCGWJWGSB-UHFFFAOYSA-N
XLogP4.14
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-methylthiadiazole-5-carboxamide (CID 24793139) is N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-methylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)NC1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is SPWXNXCGWJWGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-13-19(28-25-24-13)20(27)23-17-6-5-7-18-16(17)12-22-26(18)15-10-8-14(9-11-15)21(2,3)4/h8-12,17H,5-7H2,1-4H3,(H,23,27).
What are the key properties of N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-methylthiadiazole-5-carboxamide?
N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 24793139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).