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

C24H30N4O2S — CID 42788464

IUPAC2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide
SMILESCCCN(Cc1cccn1Cc1nc(C(=O)NC(C)CC)cs1)C(=O)c1ccccc1
InChIInChI=1S/C24H30N4O2S/c1-4-13-28(24(30)19-10-7-6-8-11-19)15-20-12-9-14-27(20)16-22-26-21(17-31-22)23(29)25-18(3)5-2/h6-12,14,17-18H,4-5,13,15-16H2,1-3H3,(H,25,29)
InChIKeyGPZZKLFLEXMVIL-UHFFFAOYSA-N
MW438.60 g/mol
LogP4.57
Rot. Bonds10

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

2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 42788464) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide
PubChem CID42788464
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide
SMILESCCCN(Cc1cccn1Cc1nc(C(=O)NC(C)CC)cs1)C(=O)c1ccccc1
InChIInChI=1S/C24H30N4O2S/c1-4-13-28(24(30)19-10-7-6-8-11-19)15-20-12-9-14-27(20)16-22-26-21(17-31-22)23(29)25-18(3)5-2/h6-12,14,17-18H,4-5,13,15-16H2,1-3H3,(H,25,29)
InChIKeyGPZZKLFLEXMVIL-UHFFFAOYSA-N
XLogP4.57
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide (CID 42788464) is 2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide is CCCN(Cc1cccn1Cc1nc(C(=O)NC(C)CC)cs1)C(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is GPZZKLFLEXMVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-4-13-28(24(30)19-10-7-6-8-11-19)15-20-12-9-14-27(20)16-22-26-21(17-31-22)23(29)25-18(3)5-2/h6-12,14,17-18H,4-5,13,15-16H2,1-3H3,(H,25,29).
What are the key properties of 2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide?
2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 438.60 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42788464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).