N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide

C28H28N4O4S — CID 42788460

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESCCCN(Cc1cccn1Cc1nc(C(=O)NCc2ccc3c(c2)OCO3)cs1)C(=O)c1ccccc1
InChIInChI=1S/C28H28N4O4S/c1-2-12-32(28(34)21-7-4-3-5-8-21)16-22-9-6-13-31(22)17-26-30-23(18-37-26)27(33)29-15-20-10-11-24-25(14-20)36-19-35-24/h3-11,13-14,18H,2,12,15-17,19H2,1H3,(H,29,33)
InChIKeyPMILOBCATMCTHI-UHFFFAOYSA-N
MW516.62 g/mol
LogP4.70
Rot. Bonds10

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 42788460) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID42788460
Molecular FormulaC28H28N4O4S
Molecular Weight516.62 g/mol
Exact Mass516.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESCCCN(Cc1cccn1Cc1nc(C(=O)NCc2ccc3c(c2)OCO3)cs1)C(=O)c1ccccc1
InChIInChI=1S/C28H28N4O4S/c1-2-12-32(28(34)21-7-4-3-5-8-21)16-22-9-6-13-31(22)17-26-30-23(18-37-26)27(33)29-15-20-10-11-24-25(14-20)36-19-35-24/h3-11,13-14,18H,2,12,15-17,19H2,1H3,(H,29,33)
InChIKeyPMILOBCATMCTHI-UHFFFAOYSA-N
XLogP4.70
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide
CID 7330667
2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide
CID 42788464
2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4313067
N-(1,3-benzodioxol-5-ylmethyl)-2-propyl-1,3-thiazole-4-carboxamide
CID 72911057
N-(1,2-diphenylethyl)-2-[[2-[[(4-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 3965414
N-[[1-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
CID 42788469
N-(2-fluorophenyl)-2-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 42788403
2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 42788432
N-[2-(2,4-dichlorophenyl)ethyl]-2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 3993765
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dipropylpyridine-2,4-dicarboxamide
CID 109086999
N-(1,2-diphenylethyl)-2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 5023867
2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120615950

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide (CID 42788460) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide is CCCN(Cc1cccn1Cc1nc(C(=O)NCc2ccc3c(c2)OCO3)cs1)C(=O)c1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is PMILOBCATMCTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S/c1-2-12-32(28(34)21-7-4-3-5-8-21)16-22-9-6-13-31(22)17-26-30-23(18-37-26)27(33)29-15-20-10-11-24-25(14-20)36-19-35-24/h3-11,13-14,18H,2,12,15-17,19H2,1H3,(H,29,33).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 516.62 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42788460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).