4-[5-tert-butyl-2-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]anilino]thiophene-3-carbonyl]-3,3-dimethylpiperazin-2-one

C31H41N5O2S — CID 143942955

IUPAC4-[5-tert-butyl-2-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]anilino]thiophene-3-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCc1ccc(Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(NCC(C)C)nc1
InChIInChI=1S/C31H41N5O2S/c1-19(2)17-33-26-12-10-21(18-34-26)23-15-22(11-9-20(23)3)35-27-24(16-25(39-27)30(4,5)6)28(37)36-14-13-32-29(38)31(36,7)8/h9-12,15-16,18-19,35H,13-14,17H2,1-8H3,(H,32,38)(H,33,34)
InChIKeyRJWXLHPRYPKTHG-UHFFFAOYSA-N
MW547.77 g/mol
LogP6.58
Rot. Bonds7

About 4-[5-tert-butyl-2-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]anilino]thiophene-3-carbonyl]-3,3-dimethylpiperazin-2-one

4-[5-tert-butyl-2-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]anilino]thiophene-3-carbonyl]-3,3-dimethylpiperazin-2-one (PubChem CID 143942955) has the molecular formula C31H41N5O2S and a molecular weight of 547.77 g/mol. Its IUPAC name is 4-[5-tert-butyl-2-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]anilino]thiophene-3-carbonyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[5-tert-butyl-2-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]anilino]thiophene-3-carbonyl]-3,3-dimethylpiperazin-2-one
PubChem CID143942955
Molecular FormulaC31H41N5O2S
Molecular Weight547.77 g/mol
Exact Mass547.30
IUPAC Name4-[5-tert-butyl-2-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]anilino]thiophene-3-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCc1ccc(Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(NCC(C)C)nc1
InChIInChI=1S/C31H41N5O2S/c1-19(2)17-33-26-12-10-21(18-34-26)23-15-22(11-9-20(23)3)35-27-24(16-25(39-27)30(4,5)6)28(37)36-14-13-32-29(38)31(36,7)8/h9-12,15-16,18-19,35H,13-14,17H2,1-8H3,(H,32,38)(H,33,34)
InChIKeyRJWXLHPRYPKTHG-UHFFFAOYSA-N
XLogP6.58
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.77
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[5-tert-butyl-2-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]anilino]thiophene-3-carbonyl]-3,3-dimethylpiperazin-2-one 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

1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethynyl-3-pyridinyl)-4-methylphenyl]urea
CID 44819293
1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[4-(2,3-dihydroxypropylamino)phenyl]-4-methylphenyl]urea
CID 59190608
1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyrimidin-5-ylphenyl)urea
CID 59190673
1-[5-tert-butyl-3-(3,3-dimethyl-2-oxopiperidine-4-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]phenyl]urea
CID 59190589
1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]urea
CID 59190677
1-[3-(6-acetyl-3-pyridinyl)-4-methylphenyl]-3-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea
CID 91045576
1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)furan-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea
CID 44818392
1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)furan-3-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-2-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[4-methyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[6-methyl-5-(6-morpholin-4-yl-3-pyridinyl)-3-pyridinyl]urea
CID 159787385
5-[5-[[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-2,3-dihydrothiophen-2-yl]carbamoylamino]-2-methylphenyl]-N-ethylpyridine-2-carboxamide
CID 90937979
1-[5-tert-butyl-3-[2,2-dimethyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxopiperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea
CID 44817857
1-[5-tert-butyl-3-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]thiophen-2-yl]-3-(4-methyl-3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-(5-morpholin-4-yl-2-pyridinyl)phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]phenyl]urea
CID 161379975
N,5-ditert-butyl-2-[3-(6-ethyl-3-pyridinyl)-4-methylanilino]-N-(2-formamidoethyl)thiophene-3-carboxamide;formamide
CID 143942943

Frequently Asked Questions

What is the IUPAC name of 4-[5-tert-butyl-2-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]anilino]thiophene-3-carbonyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[5-tert-butyl-2-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]anilino]thiophene-3-carbonyl]-3,3-dimethylpiperazin-2-one (CID 143942955) is 4-[5-tert-butyl-2-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]anilino]thiophene-3-carbonyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[5-tert-butyl-2-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]anilino]thiophene-3-carbonyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[5-tert-butyl-2-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]anilino]thiophene-3-carbonyl]-3,3-dimethylpiperazin-2-one is Cc1ccc(Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(NCC(C)C)nc1.
What is the InChIKey of 4-[5-tert-butyl-2-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]anilino]thiophene-3-carbonyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is RJWXLHPRYPKTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O2S/c1-19(2)17-33-26-12-10-21(18-34-26)23-15-22(11-9-20(23)3)35-27-24(16-25(39-27)30(4,5)6)28(37)36-14-13-32-29(38)31(36,7)8/h9-12,15-16,18-19,35H,13-14,17H2,1-8H3,(H,32,38)(H,33,34).
What are the key properties of 4-[5-tert-butyl-2-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]anilino]thiophene-3-carbonyl]-3,3-dimethylpiperazin-2-one?
4-[5-tert-butyl-2-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]anilino]thiophene-3-carbonyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 547.77 g/mol, XLogP of 6.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-tert-butyl-2-[4-methyl-3-[6-(2-methylpropylamino)-3-pyridinyl]anilino]thiophene-3-carbonyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 143942955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).