1-[2-[5-[5-[4-[2-(1-acetylpyrrolidin-2-yl)-1H-imidazol-5-yl]anilino]-1,3-thiazole-4-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one

C32H39N9O3S — CID 77398381

IUPAC1-[2-[5-[5-[4-[2-(1-acetylpyrrolidin-2-yl)-1H-imidazol-5-yl]anilino]-1,3-thiazole-4-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one
SMILESCNC(C(=O)N1CCCC1c1ncc(C(=O)c2ncsc2Nc2ccc(-c3cnc(C4CCCN4C(C)=O)[nH]3)cc2)[nH]1)C(C)C
InChIInChI=1S/C32H39N9O3S/c1-18(2)26(33-4)32(44)41-14-6-8-25(41)30-35-16-23(39-30)28(43)27-31(45-17-36-27)37-21-11-9-20(10-12-21)22-15-34-29(38-22)24-7-5-13-40(24)19(3)42/h9-12,15-18,24-26,33,37H,5-8,13-14H2,1-4H3,(H,34,38)(H,35,39)
InChIKeyYKPXSZQAMAUXLD-UHFFFAOYSA-N
MW629.79 g/mol
LogP4.82
Rot. Bonds10

About 1-[2-[5-[5-[4-[2-(1-acetylpyrrolidin-2-yl)-1H-imidazol-5-yl]anilino]-1,3-thiazole-4-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one

1-[2-[5-[5-[4-[2-(1-acetylpyrrolidin-2-yl)-1H-imidazol-5-yl]anilino]-1,3-thiazole-4-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one (PubChem CID 77398381) has the molecular formula C32H39N9O3S and a molecular weight of 629.79 g/mol. Its IUPAC name is 1-[2-[5-[5-[4-[2-(1-acetylpyrrolidin-2-yl)-1H-imidazol-5-yl]anilino]-1,3-thiazole-4-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one.

Molecular Properties

Compound Name1-[2-[5-[5-[4-[2-(1-acetylpyrrolidin-2-yl)-1H-imidazol-5-yl]anilino]-1,3-thiazole-4-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one
PubChem CID77398381
Molecular FormulaC32H39N9O3S
Molecular Weight629.79 g/mol
Exact Mass629.29
IUPAC Name1-[2-[5-[5-[4-[2-(1-acetylpyrrolidin-2-yl)-1H-imidazol-5-yl]anilino]-1,3-thiazole-4-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one
SMILESCNC(C(=O)N1CCCC1c1ncc(C(=O)c2ncsc2Nc2ccc(-c3cnc(C4CCCN4C(C)=O)[nH]3)cc2)[nH]1)C(C)C
InChIInChI=1S/C32H39N9O3S/c1-18(2)26(33-4)32(44)41-14-6-8-25(41)30-35-16-23(39-30)28(43)27-31(45-17-36-27)37-21-11-9-20(10-12-21)22-15-34-29(38-22)24-7-5-13-40(24)19(3)42/h9-12,15-18,24-26,33,37H,5-8,13-14H2,1-4H3,(H,34,38)(H,35,39)
InChIKeyYKPXSZQAMAUXLD-UHFFFAOYSA-N
XLogP4.82
TPSA152.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.79
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[2-[5-[5-[4-[2-(1-acetylpyrrolidin-2-yl)-1H-imidazol-5-yl]anilino]-1,3-thiazole-4-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one with MolForge

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Related Compounds

(S)-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)thiazole-5-carboxamide
CID 44590158
N-[(1S)-7-(methylamino)-7-oxo-1-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
CID 74221754
N-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1,3-thiazol-4-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
CID 74222110
N-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-phenyl-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide
CID 162660603
N-[(1S)-1-[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
CID 127044427
US12331044, Example 7
CID 155925258
(2S)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
CID 42596816
3-[2-[[4-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-5-(methylamino)imidazole-4-carboxamide
CID 123279376
3-[2-[[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-5-(methylamino)imidazole-4-carboxamide
CID 144672775
N-[1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-oxo-7-(1,3-thiazol-2-yl)heptyl]-1,3-thiazole-5-carboxamide
CID 166721907
3-(4-fluorophenyl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]imidazole-4-carboxamide
CID 55515070
1-[(2-methyl-1H-imidazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]prolinamide
CID 45195971

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[5-[4-[2-(1-acetylpyrrolidin-2-yl)-1H-imidazol-5-yl]anilino]-1,3-thiazole-4-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one?
The IUPAC name of 1-[2-[5-[5-[4-[2-(1-acetylpyrrolidin-2-yl)-1H-imidazol-5-yl]anilino]-1,3-thiazole-4-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one (CID 77398381) is 1-[2-[5-[5-[4-[2-(1-acetylpyrrolidin-2-yl)-1H-imidazol-5-yl]anilino]-1,3-thiazole-4-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one.
What is the SMILES notation for 1-[2-[5-[5-[4-[2-(1-acetylpyrrolidin-2-yl)-1H-imidazol-5-yl]anilino]-1,3-thiazole-4-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one?
The canonical SMILES for 1-[2-[5-[5-[4-[2-(1-acetylpyrrolidin-2-yl)-1H-imidazol-5-yl]anilino]-1,3-thiazole-4-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one is CNC(C(=O)N1CCCC1c1ncc(C(=O)c2ncsc2Nc2ccc(-c3cnc(C4CCCN4C(C)=O)[nH]3)cc2)[nH]1)C(C)C.
What is the InChIKey of 1-[2-[5-[5-[4-[2-(1-acetylpyrrolidin-2-yl)-1H-imidazol-5-yl]anilino]-1,3-thiazole-4-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one?
The InChIKey is YKPXSZQAMAUXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N9O3S/c1-18(2)26(33-4)32(44)41-14-6-8-25(41)30-35-16-23(39-30)28(43)27-31(45-17-36-27)37-21-11-9-20(10-12-21)22-15-34-29(38-22)24-7-5-13-40(24)19(3)42/h9-12,15-18,24-26,33,37H,5-8,13-14H2,1-4H3,(H,34,38)(H,35,39).
What are the key properties of 1-[2-[5-[5-[4-[2-(1-acetylpyrrolidin-2-yl)-1H-imidazol-5-yl]anilino]-1,3-thiazole-4-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one?
1-[2-[5-[5-[4-[2-(1-acetylpyrrolidin-2-yl)-1H-imidazol-5-yl]anilino]-1,3-thiazole-4-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one has a molecular weight of 629.79 g/mol, XLogP of 4.82, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[5-[4-[2-(1-acetylpyrrolidin-2-yl)-1H-imidazol-5-yl]anilino]-1,3-thiazole-4-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one is sourced from PubChem (CID 77398381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).