N-[4-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide

C20H20N4O3S2 — CID 43029756

IUPACN-[4-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide
SMILESCC(=O)Nc1ccc(-c2csc(NC(=O)CCCNC(=O)c3ccsc3)n2)cc1
InChIInChI=1S/C20H20N4O3S2/c1-13(25)22-16-6-4-14(5-7-16)17-12-29-20(23-17)24-18(26)3-2-9-21-19(27)15-8-10-28-11-15/h4-8,10-12H,2-3,9H2,1H3,(H,21,27)(H,22,25)(H,23,24,26)
InChIKeyPADVXGMZFNXEIW-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.98
Rot. Bonds8

About N-[4-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide

N-[4-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 43029756) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-[4-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide
PubChem CID43029756
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC NameN-[4-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide
SMILESCC(=O)Nc1ccc(-c2csc(NC(=O)CCCNC(=O)c3ccsc3)n2)cc1
InChIInChI=1S/C20H20N4O3S2/c1-13(25)22-16-6-4-14(5-7-16)17-12-29-20(23-17)24-18(26)3-2-9-21-19(27)15-8-10-28-11-15/h4-8,10-12H,2-3,9H2,1H3,(H,21,27)(H,22,25)(H,23,24,26)
InChIKeyPADVXGMZFNXEIW-UHFFFAOYSA-N
XLogP3.98
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 30276571
N-[4-(4-acetamidoanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 17497888
N-[3-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 43000018
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]hexanamide
CID 18083975
N-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 46680202
N-[3-(4-acetamidoanilino)-3-oxopropyl]thiophene-3-carboxamide
CID 30266946
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-7-aminoheptanamide
CID 119676243
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-methylpentanamide
CID 26893941
N-[6-[[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-6-oxohexyl]benzamide
CID 108739753
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-oxo-4-phenylbutanamide
CID 52893209
(4-acetamidophenyl) 4-(thiophene-3-carbonylamino)butanoate
CID 46552232
N-[3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]thiophene-3-carboxamide
CID 49423955

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide (CID 43029756) is N-[4-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide is CC(=O)Nc1ccc(-c2csc(NC(=O)CCCNC(=O)c3ccsc3)n2)cc1.
What is the InChIKey of N-[4-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is PADVXGMZFNXEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c1-13(25)22-16-6-4-14(5-7-16)17-12-29-20(23-17)24-18(26)3-2-9-21-19(27)15-8-10-28-11-15/h4-8,10-12H,2-3,9H2,1H3,(H,21,27)(H,22,25)(H,23,24,26).
What are the key properties of N-[4-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide?
N-[4-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 428.54 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 43029756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).