2-[[(4-pentylbenzoyl)-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide

C23H33N3O2S — CID 3256571

IUPAC2-[[(4-pentylbenzoyl)-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
SMILESCCCCCc1ccc(C(=O)N(CCC)Cc2nc(C(=O)NCCC)cs2)cc1
InChIInChI=1S/C23H33N3O2S/c1-4-7-8-9-18-10-12-19(13-11-18)23(28)26(15-6-3)16-21-25-20(17-29-21)22(27)24-14-5-2/h10-13,17H,4-9,14-16H2,1-3H3,(H,24,27)
InChIKeyCKRHXDBKNNTBOQ-UHFFFAOYSA-N
MW415.60 g/mol
LogP5.07
Rot. Bonds12

About 2-[[(4-pentylbenzoyl)-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide

2-[[(4-pentylbenzoyl)-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide (PubChem CID 3256571) has the molecular formula C23H33N3O2S and a molecular weight of 415.60 g/mol. Its IUPAC name is 2-[[(4-pentylbenzoyl)-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(4-pentylbenzoyl)-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
PubChem CID3256571
Molecular FormulaC23H33N3O2S
Molecular Weight415.60 g/mol
Exact Mass415.23
IUPAC Name2-[[(4-pentylbenzoyl)-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
SMILESCCCCCc1ccc(C(=O)N(CCC)Cc2nc(C(=O)NCCC)cs2)cc1
InChIInChI=1S/C23H33N3O2S/c1-4-7-8-9-18-10-12-19(13-11-18)23(28)26(15-6-3)16-21-25-20(17-29-21)22(27)24-14-5-2/h10-13,17H,4-9,14-16H2,1-3H3,(H,24,27)
InChIKeyCKRHXDBKNNTBOQ-UHFFFAOYSA-N
XLogP5.07
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.60
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[decanoyl(propyl)amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 4660175
ethyl 2-[[(4-hexylbenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42663835
2-[[(4-butylbenzoyl)-propylamino]methyl]-N-propyl-1,3-oxazole-4-carboxamide
CID 3902815
2-[[acetyl(butyl)amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide
CID 42765568
N-butyl-2-[[butyl(decanoyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 5023262
2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 7264844
methyl 2-[[(4-butoxybenzoyl)-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 3652757
2-[[2-phenylbutanoyl(propyl)amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 42765586
2-[[butylsulfonyl(propyl)amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 42765779
N-butyl-2-[[butyl-(3-chlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 4645719
methyl 2-[[cyclopropyl-(4-pentylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3992564
2-[[benzoyl(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 3277643

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-pentylbenzoyl)-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(4-pentylbenzoyl)-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide (CID 3256571) is 2-[[(4-pentylbenzoyl)-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(4-pentylbenzoyl)-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(4-pentylbenzoyl)-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide is CCCCCc1ccc(C(=O)N(CCC)Cc2nc(C(=O)NCCC)cs2)cc1.
What is the InChIKey of 2-[[(4-pentylbenzoyl)-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide?
The InChIKey is CKRHXDBKNNTBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2S/c1-4-7-8-9-18-10-12-19(13-11-18)23(28)26(15-6-3)16-21-25-20(17-29-21)22(27)24-14-5-2/h10-13,17H,4-9,14-16H2,1-3H3,(H,24,27).
What are the key properties of 2-[[(4-pentylbenzoyl)-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide?
2-[[(4-pentylbenzoyl)-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide has a molecular weight of 415.60 g/mol, XLogP of 5.07, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-pentylbenzoyl)-propylamino]methyl]-N-propyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3256571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).