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

C35H41FN6O3S — CID 155513824

IUPACN-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cccc(F)c4)cc3)cn2C)nc1C(=O)NCCCN(C)C
InChIInChI=1S/C35H41FN6O3S/c1-23(2)10-17-30-31(34(45)37-18-7-19-41(3)4)39-35(46-30)40-33(44)29-21-28(22-42(29)5)38-32(43)26-15-13-24(14-16-26)11-12-25-8-6-9-27(36)20-25/h6,8-9,11-16,20-23H,7,10,17-19H2,1-5H3,(H,37,45)(H,38,43)(H,39,40,44)/b12-11+
InChIKeyMKVRMPLXHGDVNR-VAWYXSNFSA-N
MW644.82 g/mol
LogP6.57
Rot. Bonds14

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

N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide (PubChem CID 155513824) has the molecular formula C35H41FN6O3S and a molecular weight of 644.82 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
PubChem CID155513824
Molecular FormulaC35H41FN6O3S
Molecular Weight644.82 g/mol
Exact Mass644.29
IUPAC NameN-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cccc(F)c4)cc3)cn2C)nc1C(=O)NCCCN(C)C
InChIInChI=1S/C35H41FN6O3S/c1-23(2)10-17-30-31(34(45)37-18-7-19-41(3)4)39-35(46-30)40-33(44)29-21-28(22-42(29)5)38-32(43)26-15-13-24(14-16-26)11-12-25-8-6-9-27(36)20-25/h6,8-9,11-16,20-23H,7,10,17-19H2,1-5H3,(H,37,45)(H,38,43)(H,39,40,44)/b12-11+
InChIKeyMKVRMPLXHGDVNR-VAWYXSNFSA-N
XLogP6.57
TPSA108.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]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-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide (CID 155513824) is N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]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-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]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-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide is CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cccc(F)c4)cc3)cn2C)nc1C(=O)NCCCN(C)C.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
The InChIKey is MKVRMPLXHGDVNR-VAWYXSNFSA-N. The full InChI is InChI=1S/C35H41FN6O3S/c1-23(2)10-17-30-31(34(45)37-18-7-19-41(3)4)39-35(46-30)40-33(44)29-21-28(22-42(29)5)38-32(43)26-15-13-24(14-16-26)11-12-25-8-6-9-27(36)20-25/h6,8-9,11-16,20-23H,7,10,17-19H2,1-5H3,(H,37,45)(H,38,43)(H,39,40,44)/b12-11+.
What are the key properties of N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide?
N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide has a molecular weight of 644.82 g/mol, XLogP of 6.57, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2-[[4-[[4-[(E)-2-(3-fluorophenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155513824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).