N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-methylsulfanylpropanamide

C21H29N3OS — CID 45207838

IUPACN-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NC1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H29N3OS/c1-21(2,3)15-8-10-16(11-9-15)24-19-7-5-6-18(17(19)14-22-24)23-20(25)12-13-26-4/h8-11,14,18H,5-7,12-13H2,1-4H3,(H,23,25)
InChIKeyLSJGAJQDCPSHOY-UHFFFAOYSA-N
MW371.55 g/mol
LogP4.42
Rot. Bonds5

About N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-methylsulfanylpropanamide

N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-methylsulfanylpropanamide (PubChem CID 45207838) has the molecular formula C21H29N3OS and a molecular weight of 371.55 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-methylsulfanylpropanamide
PubChem CID45207838
Molecular FormulaC21H29N3OS
Molecular Weight371.55 g/mol
Exact Mass371.20
IUPAC NameN-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NC1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H29N3OS/c1-21(2,3)15-8-10-16(11-9-15)24-19-7-5-6-18(17(19)14-22-24)23-20(25)12-13-26-4/h8-11,14,18H,5-7,12-13H2,1-4H3,(H,23,25)
InChIKeyLSJGAJQDCPSHOY-UHFFFAOYSA-N
XLogP4.42
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-oxopyrrolidin-1-yl)propanamide
CID 42401773
N-[(4R)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methoxyacetamide
CID 26321264
2-acetamido-N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide
CID 23723477
N-[(4S)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide
CID 42243752
N-[(4R)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide
CID 42243753
N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(1H-pyrazol-4-yl)propanamide
CID 45182228
N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-hydroxy-2-methylpropanamide
CID 45191398
N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 45171550
N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-2-ynamide
CID 45224994
N-[(4R)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
CID 97138494
N-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide
CID 42355689
N-[(4R)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]furan-2-carboxamide
CID 25461233

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-methylsulfanylpropanamide?
The IUPAC name of N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-methylsulfanylpropanamide (CID 45207838) is N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-methylsulfanylpropanamide?
The canonical SMILES for N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-methylsulfanylpropanamide is CSCCC(=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]-3-methylsulfanylpropanamide?
The InChIKey is LSJGAJQDCPSHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS/c1-21(2,3)15-8-10-16(11-9-15)24-19-7-5-6-18(17(19)14-22-24)23-20(25)12-13-26-4/h8-11,14,18H,5-7,12-13H2,1-4H3,(H,23,25).
What are the key properties of N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-methylsulfanylpropanamide?
N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-methylsulfanylpropanamide has a molecular weight of 371.55 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-methylsulfanylpropanamide is sourced from PubChem (CID 45207838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).