N-(4-amino-4-oxobutyl)-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide

C13H14ClN3O2S2 — CID 48857147

IUPACN-(4-amino-4-oxobutyl)-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(Cl)s2)sc1C(=O)NCCCC(N)=O
InChIInChI=1S/C13H14ClN3O2S2/c1-7-11(12(19)16-6-2-3-10(15)18)21-13(17-7)8-4-5-9(14)20-8/h4-5H,2-3,6H2,1H3,(H2,15,18)(H,16,19)
InChIKeyCODAPRSDSTYDLA-UHFFFAOYSA-N
MW343.86 g/mol
LogP2.83
Rot. Bonds6

About N-(4-amino-4-oxobutyl)-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide

N-(4-amino-4-oxobutyl)-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 48857147) has the molecular formula C13H14ClN3O2S2 and a molecular weight of 343.86 g/mol. Its IUPAC name is N-(4-amino-4-oxobutyl)-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-oxobutyl)-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID48857147
Molecular FormulaC13H14ClN3O2S2
Molecular Weight343.86 g/mol
Exact Mass343.02
IUPAC NameN-(4-amino-4-oxobutyl)-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(Cl)s2)sc1C(=O)NCCCC(N)=O
InChIInChI=1S/C13H14ClN3O2S2/c1-7-11(12(19)16-6-2-3-10(15)18)21-13(17-7)8-4-5-9(14)20-8/h4-5H,2-3,6H2,1H3,(H2,15,18)(H,16,19)
InChIKeyCODAPRSDSTYDLA-UHFFFAOYSA-N
XLogP2.83
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-oxobutyl)-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(4-amino-4-oxobutyl)-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide (CID 48857147) is N-(4-amino-4-oxobutyl)-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(4-amino-4-oxobutyl)-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(4-amino-4-oxobutyl)-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccc(Cl)s2)sc1C(=O)NCCCC(N)=O.
What is the InChIKey of N-(4-amino-4-oxobutyl)-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is CODAPRSDSTYDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S2/c1-7-11(12(19)16-6-2-3-10(15)18)21-13(17-7)8-4-5-9(14)20-8/h4-5H,2-3,6H2,1H3,(H2,15,18)(H,16,19).
What are the key properties of N-(4-amino-4-oxobutyl)-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide?
N-(4-amino-4-oxobutyl)-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 343.86 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-oxobutyl)-2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 48857147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).