N-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]-2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetamide

C21H31N3O2S2 — CID 91405410

IUPACN-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]-2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetamide
SMILESCSc1sc(N)c(-c2cccc(NC(=O)CNC(C)(C)CO)c2)c1C(C)(C)C
InChIInChI=1S/C21H31N3O2S2/c1-20(2,3)17-16(18(22)28-19(17)27-6)13-8-7-9-14(10-13)24-15(26)11-23-21(4,5)12-25/h7-10,23,25H,11-12,22H2,1-6H3,(H,24,26)
InChIKeyZRPVKRQFUINLOQ-UHFFFAOYSA-N
MW421.63 g/mol
LogP4.32
Rot. Bonds7

About N-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]-2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetamide

N-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]-2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetamide (PubChem CID 91405410) has the molecular formula C21H31N3O2S2 and a molecular weight of 421.63 g/mol. Its IUPAC name is N-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]-2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetamide.

Molecular Properties

Compound NameN-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]-2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetamide
PubChem CID91405410
Molecular FormulaC21H31N3O2S2
Molecular Weight421.63 g/mol
Exact Mass421.19
IUPAC NameN-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]-2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetamide
SMILESCSc1sc(N)c(-c2cccc(NC(=O)CNC(C)(C)CO)c2)c1C(C)(C)C
InChIInChI=1S/C21H31N3O2S2/c1-20(2,3)17-16(18(22)28-19(17)27-6)13-8-7-9-14(10-13)24-15(26)11-23-21(4,5)12-25/h7-10,23,25H,11-12,22H2,1-6H3,(H,24,26)
InChIKeyZRPVKRQFUINLOQ-UHFFFAOYSA-N
XLogP4.32
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.63
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]-2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetamide 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

phenyl N-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]carbamate
CID 141049260
2-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(3-methylphenyl)acetamide
CID 43389800
N-[3-(2-amino-4-tert-butyl-5-thiophen-2-ylthiophen-3-yl)phenyl]-2-[2-hydroxyethyl(methyl)amino]acetamide
CID 90935084
3-amino-3-methyl-N-[3-(1-methyltetrazol-5-yl)phenyl]butanamide
CID 64684421
2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79791972
N-[3-(1H-imidazol-5-yl)phenyl]-3,3-dimethylbutanamide
CID 110668596
2-(tert-butylamino)-N-[3-(1H-pyrazol-5-yl)phenyl]acetamide
CID 47842566
N-(3-acetylphenyl)-2-(tert-butylamino)acetamide
CID 31628083
2-methyl-2-[[2-(3-methylanilino)-2-oxoethyl]amino]butanoic acid
CID 79788912
N-(3-bromophenyl)-3,3-dimethylbutanamide
CID 842233
2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-N-(3-methylphenyl)acetamide
CID 103911929
N-[2-[3-(butanoylamino)anilino]-2-oxoethyl]-3,3-dimethylbutanamide
CID 86829882

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]-2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetamide?
The IUPAC name of N-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]-2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetamide (CID 91405410) is N-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]-2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetamide.
What is the SMILES notation for N-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]-2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetamide?
The canonical SMILES for N-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]-2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetamide is CSc1sc(N)c(-c2cccc(NC(=O)CNC(C)(C)CO)c2)c1C(C)(C)C.
What is the InChIKey of N-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]-2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetamide?
The InChIKey is ZRPVKRQFUINLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2S2/c1-20(2,3)17-16(18(22)28-19(17)27-6)13-8-7-9-14(10-13)24-15(26)11-23-21(4,5)12-25/h7-10,23,25H,11-12,22H2,1-6H3,(H,24,26).
What are the key properties of N-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]-2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetamide?
N-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]-2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetamide has a molecular weight of 421.63 g/mol, XLogP of 4.32, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]-2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetamide is sourced from PubChem (CID 91405410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).