N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-4-[(S)-methylsulfinyl]benzamide

C19H25N3O2S — CID 94669043

IUPACN-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-4-[(S)-methylsulfinyl]benzamide
SMILESC[S@](=O)c1ccc(C(=O)N[C@H]2CCCc3c2cnn3C(C)(C)C)cc1
InChIInChI=1S/C19H25N3O2S/c1-19(2,3)22-17-7-5-6-16(15(17)12-20-22)21-18(23)13-8-10-14(11-9-13)25(4)24/h8-12,16H,5-7H2,1-4H3,(H,21,23)/t16-,25-/m0/s1
InChIKeyQADJCJGXQMQTIH-LMKMVOKYSA-N
MW359.50 g/mol
LogP3.18
Rot. Bonds3

About N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-4-[(S)-methylsulfinyl]benzamide

N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-4-[(S)-methylsulfinyl]benzamide (PubChem CID 94669043) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-4-[(S)-methylsulfinyl]benzamide.

Molecular Properties

Compound NameN-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-4-[(S)-methylsulfinyl]benzamide
PubChem CID94669043
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC NameN-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-4-[(S)-methylsulfinyl]benzamide
SMILESC[S@](=O)c1ccc(C(=O)N[C@H]2CCCc3c2cnn3C(C)(C)C)cc1
InChIInChI=1S/C19H25N3O2S/c1-19(2,3)22-17-7-5-6-16(15(17)12-20-22)21-18(23)13-8-10-14(11-9-13)25(4)24/h8-12,16H,5-7H2,1-4H3,(H,21,23)/t16-,25-/m0/s1
InChIKeyQADJCJGXQMQTIH-LMKMVOKYSA-N
XLogP3.18
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(carbamoylamino)benzamide
CID 51124341
N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-[cyclohexyl(methyl)amino]acetamide
CID 94380801
4-[[[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]amino]methyl]benzamide
CID 95762906
4-acetyl-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]benzenesulfonamide
CID 51961532
(5S)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 94606900
2-[acetyl(methyl)amino]-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]acetamide
CID 94669068
2-[acetyl(methyl)amino]-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]acetamide
CID 94669069
N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-(3-methylpyrazol-1-yl)acetamide
CID 95384960
(E)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 94801450
(2S,3R)-N-[(4R)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94137013
N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 124742117
6-fluoro-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyridine-3-carboxamide
CID 63979904

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-4-[(S)-methylsulfinyl]benzamide?
The IUPAC name of N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-4-[(S)-methylsulfinyl]benzamide (CID 94669043) is N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-4-[(S)-methylsulfinyl]benzamide.
What is the SMILES notation for N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-4-[(S)-methylsulfinyl]benzamide?
The canonical SMILES for N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-4-[(S)-methylsulfinyl]benzamide is C[S@](=O)c1ccc(C(=O)N[C@H]2CCCc3c2cnn3C(C)(C)C)cc1.
What is the InChIKey of N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-4-[(S)-methylsulfinyl]benzamide?
The InChIKey is QADJCJGXQMQTIH-LMKMVOKYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-19(2,3)22-17-7-5-6-16(15(17)12-20-22)21-18(23)13-8-10-14(11-9-13)25(4)24/h8-12,16H,5-7H2,1-4H3,(H,21,23)/t16-,25-/m0/s1.
What are the key properties of N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-4-[(S)-methylsulfinyl]benzamide?
N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-4-[(S)-methylsulfinyl]benzamide has a molecular weight of 359.50 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]-4-[(S)-methylsulfinyl]benzamide is sourced from PubChem (CID 94669043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).