(3S)-3-amino-4-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride

C18H23ClN4O2S — CID 165104205

IUPAC(3S)-3-amino-4-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride
SMILESCc1cccc(-n2ncc3ccc(NC(=O)C[C@H](N)CO)cc32)c1.Cl.S
InChIInChI=1S/C18H20N4O2.ClH.H2S/c1-12-3-2-4-16(7-12)22-17-9-15(6-5-13(17)10-20-22)21-18(24)8-14(19)11-23;;/h2-7,9-10,14,23H,8,11,19H2,1H3,(H,21,24);1H;1H2/t14-;;/m0../s1
InChIKeyHIAHSWXPOXSNQA-UTLKBRERSA-N
MW394.93 g/mol
LogP2.52
Rot. Bonds5

About (3S)-3-amino-4-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride

(3S)-3-amino-4-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride (PubChem CID 165104205) has the molecular formula C18H23ClN4O2S and a molecular weight of 394.93 g/mol. Its IUPAC name is (3S)-3-amino-4-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-4-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride
PubChem CID165104205
Molecular FormulaC18H23ClN4O2S
Molecular Weight394.93 g/mol
Exact Mass394.12
IUPAC Name(3S)-3-amino-4-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride
SMILESCc1cccc(-n2ncc3ccc(NC(=O)C[C@H](N)CO)cc32)c1.Cl.S
InChIInChI=1S/C18H20N4O2.ClH.H2S/c1-12-3-2-4-16(7-12)22-17-9-15(6-5-13(17)10-20-22)21-18(24)8-14(19)11-23;;/h2-7,9-10,14,23H,8,11,19H2,1H3,(H,21,24);1H;1H2/t14-;;/m0../s1
InChIKeyHIAHSWXPOXSNQA-UTLKBRERSA-N
XLogP2.52
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.93
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-3-amino-4-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2,3-diamino-N-[1-(3-methylphenyl)indazol-6-yl]propanamide;dihydrochloride
CID 164800166
(2S,3S)-2-amino-3-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride
CID 164969015
2,4-diamino-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;dihydrochloride
CID 155214434
[(2S)-4-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl] carbamate
CID 175194363
2-amino-N-[5-fluoro-1-(3-methylphenyl)indazol-6-yl]-3-hydroxypropanamide;hydrochloride
CID 175207719
[(2S)-2-amino-3-[[1-(3-methylphenyl)indazol-6-yl]amino]-3-oxopropyl] 3-(4-ethylpiperazin-1-yl)propanoate;methane;sulfane
CID 164994124
tert-butyl N-[1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1,3-dioxobutan-2-yl]carbamate
CID 164980151
tert-butyl N-[(2S,3S)-3-hydroxy-1-[[1-(3-methylphenyl)indazol-6-yl]amino]-1-oxobutan-2-yl]carbamate
CID 155713777
(2S)-N-[4-fluoro-1-(3-methylphenyl)indazol-6-yl]-3-hydroxy-2-methylpropanamide
CID 165070582
6-bromo-1-(3-methylphenyl)indazole
CID 142432399
3-methyl-N-(1-methylindazol-6-yl)butanamide
CID 110460673
2-amino-N-[3-ethyl-1-(3-methylphenyl)indazol-6-yl]-3-hydroxypropanamide
CID 155214405

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride?
The IUPAC name of (3S)-3-amino-4-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride (CID 165104205) is (3S)-3-amino-4-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride.
What is the SMILES notation for (3S)-3-amino-4-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride?
The canonical SMILES for (3S)-3-amino-4-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride is Cc1cccc(-n2ncc3ccc(NC(=O)C[C@H](N)CO)cc32)c1.Cl.S.
What is the InChIKey of (3S)-3-amino-4-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride?
The InChIKey is HIAHSWXPOXSNQA-UTLKBRERSA-N. The full InChI is InChI=1S/C18H20N4O2.ClH.H2S/c1-12-3-2-4-16(7-12)22-17-9-15(6-5-13(17)10-20-22)21-18(24)8-14(19)11-23;;/h2-7,9-10,14,23H,8,11,19H2,1H3,(H,21,24);1H;1H2/t14-;;/m0../s1.
What are the key properties of (3S)-3-amino-4-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride?
(3S)-3-amino-4-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride has a molecular weight of 394.93 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-hydroxy-N-[1-(3-methylphenyl)indazol-6-yl]butanamide;sulfane;hydrochloride is sourced from PubChem (CID 165104205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).