N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide

C38H43N7O3S — CID 23729591

IUPACN-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide
SMILESCC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)nc1C(=O)NCCCN(C)C
InChIInChI=1S/C38H43N7O3S/c1-25(2)11-18-33-34(37(48)39-19-8-20-44(3)4)42-38(49-33)43-36(47)32-22-30(24-45(32)5)41-35(46)28-16-14-26(15-17-28)12-13-27-21-29-9-6-7-10-31(29)40-23-27/h6-7,9-10,12-17,21-25H,8,11,18-20H2,1-5H3,(H,39,48)(H,41,46)(H,42,43,47)/b13-12+
InChIKeyYCBLLSMEKTYMNF-OUKQBFOZSA-N
MW677.88 g/mol
LogP6.97
Rot. Bonds14

About N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide

N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide (PubChem CID 23729591) has the molecular formula C38H43N7O3S and a molecular weight of 677.88 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide
PubChem CID23729591
Molecular FormulaC38H43N7O3S
Molecular Weight677.88 g/mol
Exact Mass677.31
IUPAC NameN-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide
SMILESCC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)nc1C(=O)NCCCN(C)C
InChIInChI=1S/C38H43N7O3S/c1-25(2)11-18-33-34(37(48)39-19-8-20-44(3)4)42-38(49-33)43-36(47)32-22-30(24-45(32)5)41-35(46)28-16-14-26(15-17-28)12-13-27-21-29-9-6-7-10-31(29)40-23-27/h6-7,9-10,12-17,21-25H,8,11,18-20H2,1-5H3,(H,39,48)(H,41,46)(H,42,43,47)/b13-12+
InChIKeyYCBLLSMEKTYMNF-OUKQBFOZSA-N
XLogP6.97
TPSA121.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.88
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

indole-based 6-membered lactam, (R)-4b
CID 15604766
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-N-(4-methylthiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
CID 5280250
Indole-based 6-membered lactam, 4f
CID 44143552
Indole-based 7-membered lactam, 23b
CID 44143559
Indole-based 7-membered lactam, 25b
CID 44143562
Indole-based 7-membered lactam, 25c
CID 44143563
Indole-based 7-membered lactam, 25e
CID 44143564
Indole-based 7-membered lactam, 25f
CID 44143565
Indole-based 7-membered lactam, 25g
CID 44143566
Indole-based 7-membered lactam, 25h
CID 44143567
Indole-based 6-membered lactam, 22
CID 15604761
indole-based 6-membered lactam, (S)-4b
CID 15604765

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide (CID 23729591) is N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide is CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)nc1C(=O)NCCCN(C)C.
What is the InChIKey of N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide?
The InChIKey is YCBLLSMEKTYMNF-OUKQBFOZSA-N. The full InChI is InChI=1S/C38H43N7O3S/c1-25(2)11-18-33-34(37(48)39-19-8-20-44(3)4)42-38(49-33)43-36(47)32-22-30(24-45(32)5)41-35(46)28-16-14-26(15-17-28)12-13-27-21-29-9-6-7-10-31(29)40-23-27/h6-7,9-10,12-17,21-25H,8,11,18-20H2,1-5H3,(H,39,48)(H,41,46)(H,42,43,47)/b13-12+.
What are the key properties of N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide?
N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide has a molecular weight of 677.88 g/mol, XLogP of 6.97, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 23729591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).