N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(4-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide

C33H41FN8O4S — CID 155516848

IUPACN-[3-(dimethylamino)propyl]-2-[[4-[[4-[(4-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(F)cc4)cn3C)cn2C)nc1C(=O)NCCCN(C)C
InChIInChI=1S/C33H41FN8O4S/c1-20(2)8-13-27-28(32(46)35-14-7-15-40(3)4)38-33(47-27)39-31(45)26-17-24(19-42(26)6)37-30(44)25-16-23(18-41(25)5)36-29(43)21-9-11-22(34)12-10-21/h9-12,16-20H,7-8,13-15H2,1-6H3,(H,35,46)(H,36,43)(H,37,44)(H,38,39,45)
InChIKeySVDKGRGRTFZQTH-UHFFFAOYSA-N
MW664.81 g/mol
LogP4.99
Rot. Bonds14

About N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(4-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide

N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(4-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide (PubChem CID 155516848) has the molecular formula C33H41FN8O4S and a molecular weight of 664.81 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(4-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-[[4-[[4-[(4-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
PubChem CID155516848
Molecular FormulaC33H41FN8O4S
Molecular Weight664.81 g/mol
Exact Mass664.30
IUPAC NameN-[3-(dimethylamino)propyl]-2-[[4-[[4-[(4-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(F)cc4)cn3C)cn2C)nc1C(=O)NCCCN(C)C
InChIInChI=1S/C33H41FN8O4S/c1-20(2)8-13-27-28(32(46)35-14-7-15-40(3)4)38-33(47-27)39-31(45)26-17-24(19-42(26)6)37-30(44)25-16-23(18-41(25)5)36-29(43)21-9-11-22(34)12-10-21/h9-12,16-20H,7-8,13-15H2,1-6H3,(H,35,46)(H,36,43)(H,37,44)(H,38,39,45)
InChIKeySVDKGRGRTFZQTH-UHFFFAOYSA-N
XLogP4.99
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.81
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(4-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(4-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide (CID 155516848) is N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(4-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(4-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(4-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide is CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(F)cc4)cn3C)cn2C)nc1C(=O)NCCCN(C)C.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(4-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The InChIKey is SVDKGRGRTFZQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN8O4S/c1-20(2)8-13-27-28(32(46)35-14-7-15-40(3)4)38-33(47-27)39-31(45)26-17-24(19-42(26)6)37-30(44)25-16-23(18-41(25)5)36-29(43)21-9-11-22(34)12-10-21/h9-12,16-20H,7-8,13-15H2,1-6H3,(H,35,46)(H,36,43)(H,37,44)(H,38,39,45).
What are the key properties of N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(4-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(4-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide has a molecular weight of 664.81 g/mol, XLogP of 4.99, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(4-fluorobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155516848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).