5-[1-[[3-(4-acetylpiperazine-1-carbonyl)-5-[[2-[[4-[(3,3-dimethylbutan-2-ylamino)methyl]benzoyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-2-methylphenyl]methyl]pyrazol-4-yl]-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]thiophene-2-carboxamide

C59H75N11O5S3 — CID 130271749

IUPAC5-[1-[[3-(4-acetylpiperazine-1-carbonyl)-5-[[2-[[4-[(3,3-dimethylbutan-2-ylamino)methyl]benzoyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-2-methylphenyl]methyl]pyrazol-4-yl]-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]thiophene-2-carboxamide
SMILESCC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(CNC(C)C(C)(C)C)cc4)s3)cc(Cn3cc(-c4ccc(C(=O)Nc5nc6cc(CN[C@@H](C)C(C)(C)C)ccc6n5CC(C)(C)O)s4)cn3)c2C)CC1
InChIInChI=1S/C59H75N11O5S3/c1-36-44(32-69-33-45(30-63-69)49-19-20-50(77-49)53(73)65-55-64-47-27-41(29-61-38(3)58(8,9)10)15-18-48(47)70(55)35-59(11,12)75)25-42(26-46(36)54(74)68-23-21-67(22-24-68)39(4)71)34-76-51-31-62-56(78-51)66-52(72)43-16-13-40(14-17-43)28-60-37(2)57(5,6)7/h13-20,25-27,30-31,33,37-38,60-61,75H,21-24,28-29,32,34-35H2,1-12H3,(H,62,66,72)(H,64,65,73)/t37?,38-/m0/s1
InChIKeyOVJHJQWZXHZEPB-OALPUDEUSA-N
MW1114.52 g/mol
LogP10.70
Rot. Bonds19

About 5-[1-[[3-(4-acetylpiperazine-1-carbonyl)-5-[[2-[[4-[(3,3-dimethylbutan-2-ylamino)methyl]benzoyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-2-methylphenyl]methyl]pyrazol-4-yl]-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]thiophene-2-carboxamide

5-[1-[[3-(4-acetylpiperazine-1-carbonyl)-5-[[2-[[4-[(3,3-dimethylbutan-2-ylamino)methyl]benzoyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-2-methylphenyl]methyl]pyrazol-4-yl]-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 130271749) has the molecular formula C59H75N11O5S3 and a molecular weight of 1114.52 g/mol. Its IUPAC name is 5-[1-[[3-(4-acetylpiperazine-1-carbonyl)-5-[[2-[[4-[(3,3-dimethylbutan-2-ylamino)methyl]benzoyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-2-methylphenyl]methyl]pyrazol-4-yl]-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[1-[[3-(4-acetylpiperazine-1-carbonyl)-5-[[2-[[4-[(3,3-dimethylbutan-2-ylamino)methyl]benzoyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-2-methylphenyl]methyl]pyrazol-4-yl]-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID130271749
Molecular FormulaC59H75N11O5S3
Molecular Weight1114.52 g/mol
Exact Mass1113.51
IUPAC Name5-[1-[[3-(4-acetylpiperazine-1-carbonyl)-5-[[2-[[4-[(3,3-dimethylbutan-2-ylamino)methyl]benzoyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-2-methylphenyl]methyl]pyrazol-4-yl]-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]thiophene-2-carboxamide
SMILESCC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(CNC(C)C(C)(C)C)cc4)s3)cc(Cn3cc(-c4ccc(C(=O)Nc5nc6cc(CN[C@@H](C)C(C)(C)C)ccc6n5CC(C)(C)O)s4)cn3)c2C)CC1
InChIInChI=1S/C59H75N11O5S3/c1-36-44(32-69-33-45(30-63-69)49-19-20-50(77-49)53(73)65-55-64-47-27-41(29-61-38(3)58(8,9)10)15-18-48(47)70(55)35-59(11,12)75)25-42(26-46(36)54(74)68-23-21-67(22-24-68)39(4)71)34-76-51-31-62-56(78-51)66-52(72)43-16-13-40(14-17-43)28-60-37(2)57(5,6)7/h13-20,25-27,30-31,33,37-38,60-61,75H,21-24,28-29,32,34-35H2,1-12H3,(H,62,66,72)(H,64,65,73)/t37?,38-/m0/s1
InChIKeyOVJHJQWZXHZEPB-OALPUDEUSA-N
XLogP10.70
TPSA191.64 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.52
LogP ≤ 510.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 5-[1-[[3-(4-acetylpiperazine-1-carbonyl)-5-[[2-[[4-[(3,3-dimethylbutan-2-ylamino)methyl]benzoyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-2-methylphenyl]methyl]pyrazol-4-yl]-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]thiophene-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[3-(4-acetylpiperazine-1-carbonyl)-5-[[2-[[4-[(3,3-dimethylbutan-2-ylamino)methyl]benzoyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-2-methylphenyl]methyl]pyrazol-4-yl]-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-[1-[[3-(4-acetylpiperazine-1-carbonyl)-5-[[2-[[4-[(3,3-dimethylbutan-2-ylamino)methyl]benzoyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-2-methylphenyl]methyl]pyrazol-4-yl]-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 130271749) is 5-[1-[[3-(4-acetylpiperazine-1-carbonyl)-5-[[2-[[4-[(3,3-dimethylbutan-2-ylamino)methyl]benzoyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-2-methylphenyl]methyl]pyrazol-4-yl]-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[1-[[3-(4-acetylpiperazine-1-carbonyl)-5-[[2-[[4-[(3,3-dimethylbutan-2-ylamino)methyl]benzoyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-2-methylphenyl]methyl]pyrazol-4-yl]-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-[1-[[3-(4-acetylpiperazine-1-carbonyl)-5-[[2-[[4-[(3,3-dimethylbutan-2-ylamino)methyl]benzoyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-2-methylphenyl]methyl]pyrazol-4-yl]-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]thiophene-2-carboxamide is CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(CNC(C)C(C)(C)C)cc4)s3)cc(Cn3cc(-c4ccc(C(=O)Nc5nc6cc(CN[C@@H](C)C(C)(C)C)ccc6n5CC(C)(C)O)s4)cn3)c2C)CC1.
What is the InChIKey of 5-[1-[[3-(4-acetylpiperazine-1-carbonyl)-5-[[2-[[4-[(3,3-dimethylbutan-2-ylamino)methyl]benzoyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-2-methylphenyl]methyl]pyrazol-4-yl]-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is OVJHJQWZXHZEPB-OALPUDEUSA-N. The full InChI is InChI=1S/C59H75N11O5S3/c1-36-44(32-69-33-45(30-63-69)49-19-20-50(77-49)53(73)65-55-64-47-27-41(29-61-38(3)58(8,9)10)15-18-48(47)70(55)35-59(11,12)75)25-42(26-46(36)54(74)68-23-21-67(22-24-68)39(4)71)34-76-51-31-62-56(78-51)66-52(72)43-16-13-40(14-17-43)28-60-37(2)57(5,6)7/h13-20,25-27,30-31,33,37-38,60-61,75H,21-24,28-29,32,34-35H2,1-12H3,(H,62,66,72)(H,64,65,73)/t37?,38-/m0/s1.
What are the key properties of 5-[1-[[3-(4-acetylpiperazine-1-carbonyl)-5-[[2-[[4-[(3,3-dimethylbutan-2-ylamino)methyl]benzoyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-2-methylphenyl]methyl]pyrazol-4-yl]-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]thiophene-2-carboxamide?
5-[1-[[3-(4-acetylpiperazine-1-carbonyl)-5-[[2-[[4-[(3,3-dimethylbutan-2-ylamino)methyl]benzoyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-2-methylphenyl]methyl]pyrazol-4-yl]-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 1114.52 g/mol, XLogP of 10.70, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[3-(4-acetylpiperazine-1-carbonyl)-5-[[2-[[4-[(3,3-dimethylbutan-2-ylamino)methyl]benzoyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-2-methylphenyl]methyl]pyrazol-4-yl]-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 130271749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).