(4S)-N-(5-tert-butyl-2-cyanothiophen-3-yl)-2-methyl-4,5,6,7-tetrahydroindazole-4-carboxamide

C18H22N4OS — CID 124888256

IUPAC(4S)-N-(5-tert-butyl-2-cyanothiophen-3-yl)-2-methyl-4,5,6,7-tetrahydroindazole-4-carboxamide
SMILESCn1cc2c(n1)CCC[C@@H]2C(=O)Nc1cc(C(C)(C)C)sc1C#N
InChIInChI=1S/C18H22N4OS/c1-18(2,3)16-8-14(15(9-19)24-16)20-17(23)11-6-5-7-13-12(11)10-22(4)21-13/h8,10-11H,5-7H2,1-4H3,(H,20,23)/t11-/m0/s1
InChIKeyXFWXMIXVEKNLBH-NSHDSACASA-N
MW342.47 g/mol
LogP3.71
Rot. Bonds2

About (4S)-N-(5-tert-butyl-2-cyanothiophen-3-yl)-2-methyl-4,5,6,7-tetrahydroindazole-4-carboxamide

(4S)-N-(5-tert-butyl-2-cyanothiophen-3-yl)-2-methyl-4,5,6,7-tetrahydroindazole-4-carboxamide (PubChem CID 124888256) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is (4S)-N-(5-tert-butyl-2-cyanothiophen-3-yl)-2-methyl-4,5,6,7-tetrahydroindazole-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-(5-tert-butyl-2-cyanothiophen-3-yl)-2-methyl-4,5,6,7-tetrahydroindazole-4-carboxamide
PubChem CID124888256
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name(4S)-N-(5-tert-butyl-2-cyanothiophen-3-yl)-2-methyl-4,5,6,7-tetrahydroindazole-4-carboxamide
SMILESCn1cc2c(n1)CCC[C@@H]2C(=O)Nc1cc(C(C)(C)C)sc1C#N
InChIInChI=1S/C18H22N4OS/c1-18(2,3)16-8-14(15(9-19)24-16)20-17(23)11-6-5-7-13-12(11)10-22(4)21-13/h8,10-11H,5-7H2,1-4H3,(H,20,23)/t11-/m0/s1
InChIKeyXFWXMIXVEKNLBH-NSHDSACASA-N
XLogP3.71
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-(5-tert-butyl-2-cyanothiophen-3-yl)-2-methyl-4,5,6,7-tetrahydroindazole-4-carboxamide?
The IUPAC name of (4S)-N-(5-tert-butyl-2-cyanothiophen-3-yl)-2-methyl-4,5,6,7-tetrahydroindazole-4-carboxamide (CID 124888256) is (4S)-N-(5-tert-butyl-2-cyanothiophen-3-yl)-2-methyl-4,5,6,7-tetrahydroindazole-4-carboxamide.
What is the SMILES notation for (4S)-N-(5-tert-butyl-2-cyanothiophen-3-yl)-2-methyl-4,5,6,7-tetrahydroindazole-4-carboxamide?
The canonical SMILES for (4S)-N-(5-tert-butyl-2-cyanothiophen-3-yl)-2-methyl-4,5,6,7-tetrahydroindazole-4-carboxamide is Cn1cc2c(n1)CCC[C@@H]2C(=O)Nc1cc(C(C)(C)C)sc1C#N.
What is the InChIKey of (4S)-N-(5-tert-butyl-2-cyanothiophen-3-yl)-2-methyl-4,5,6,7-tetrahydroindazole-4-carboxamide?
The InChIKey is XFWXMIXVEKNLBH-NSHDSACASA-N. The full InChI is InChI=1S/C18H22N4OS/c1-18(2,3)16-8-14(15(9-19)24-16)20-17(23)11-6-5-7-13-12(11)10-22(4)21-13/h8,10-11H,5-7H2,1-4H3,(H,20,23)/t11-/m0/s1.
What are the key properties of (4S)-N-(5-tert-butyl-2-cyanothiophen-3-yl)-2-methyl-4,5,6,7-tetrahydroindazole-4-carboxamide?
(4S)-N-(5-tert-butyl-2-cyanothiophen-3-yl)-2-methyl-4,5,6,7-tetrahydroindazole-4-carboxamide has a molecular weight of 342.47 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(5-tert-butyl-2-cyanothiophen-3-yl)-2-methyl-4,5,6,7-tetrahydroindazole-4-carboxamide is sourced from PubChem (CID 124888256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).