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

C22H28N4O2S2 — CID 42666212

IUPACN-butan-2-yl-2-[[2-[[propyl(thiophene-2-carbonyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESCCCN(Cc1cccn1Cc1nc(C(=O)NC(C)CC)cs1)C(=O)c1cccs1
InChIInChI=1S/C22H28N4O2S2/c1-4-10-26(22(28)19-9-7-12-29-19)13-17-8-6-11-25(17)14-20-24-18(15-30-20)21(27)23-16(3)5-2/h6-9,11-12,15-16H,4-5,10,13-14H2,1-3H3,(H,23,27)
InChIKeyIUCQVYUZYCVTAQ-UHFFFAOYSA-N
MW444.63 g/mol
LogP4.64
Rot. Bonds10

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

N-butan-2-yl-2-[[2-[[propyl(thiophene-2-carbonyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 42666212) has the molecular formula C22H28N4O2S2 and a molecular weight of 444.63 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-[[propyl(thiophene-2-carbonyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-[[propyl(thiophene-2-carbonyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID42666212
Molecular FormulaC22H28N4O2S2
Molecular Weight444.63 g/mol
Exact Mass444.17
IUPAC NameN-butan-2-yl-2-[[2-[[propyl(thiophene-2-carbonyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESCCCN(Cc1cccn1Cc1nc(C(=O)NC(C)CC)cs1)C(=O)c1cccs1
InChIInChI=1S/C22H28N4O2S2/c1-4-10-26(22(28)19-9-7-12-29-19)13-17-8-6-11-25(17)14-20-24-18(15-30-20)21(27)23-16(3)5-2/h6-9,11-12,15-16H,4-5,10,13-14H2,1-3H3,(H,23,27)
InChIKeyIUCQVYUZYCVTAQ-UHFFFAOYSA-N
XLogP4.64
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-propyl-1,3-thiazole-4-carboxamide
CID 7264844
2-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 42788487
2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 42788432
N-(1,2-diphenylethyl)-2-[[2-[[(4-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 3965414
N-(1,2-diphenylethyl)-2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 5023867
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-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 42788470
2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4313067
N-(2-fluorophenyl)-2-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 42788403
N-(3,4-dimethylphenyl)-2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 42788440
2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 42788462

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-[[propyl(thiophene-2-carbonyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-butan-2-yl-2-[[2-[[propyl(thiophene-2-carbonyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide (CID 42666212) is N-butan-2-yl-2-[[2-[[propyl(thiophene-2-carbonyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-[[propyl(thiophene-2-carbonyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-butan-2-yl-2-[[2-[[propyl(thiophene-2-carbonyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide is CCCN(Cc1cccn1Cc1nc(C(=O)NC(C)CC)cs1)C(=O)c1cccs1.
What is the InChIKey of N-butan-2-yl-2-[[2-[[propyl(thiophene-2-carbonyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is IUCQVYUZYCVTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S2/c1-4-10-26(22(28)19-9-7-12-29-19)13-17-8-6-11-25(17)14-20-24-18(15-30-20)21(27)23-16(3)5-2/h6-9,11-12,15-16H,4-5,10,13-14H2,1-3H3,(H,23,27).
What are the key properties of N-butan-2-yl-2-[[2-[[propyl(thiophene-2-carbonyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide?
N-butan-2-yl-2-[[2-[[propyl(thiophene-2-carbonyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 444.63 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-[[propyl(thiophene-2-carbonyl)amino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42666212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).