N-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide

C20H19N3O3S2 — CID 46680202

IUPACN-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide
SMILESO=C(CCCNC(=O)c1ccsc1)Nc1nc(-c2ccc3c(c2)CCO3)cs1
InChIInChI=1S/C20H19N3O3S2/c24-18(2-1-7-21-19(25)15-6-9-27-11-15)23-20-22-16(12-28-20)13-3-4-17-14(10-13)5-8-26-17/h3-4,6,9-12H,1-2,5,7-8H2,(H,21,25)(H,22,23,24)
InChIKeyZZTGNTOIZPEHMA-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.96
Rot. Bonds7

About N-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide

N-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 46680202) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide
PubChem CID46680202
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC NameN-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide
SMILESO=C(CCCNC(=O)c1ccsc1)Nc1nc(-c2ccc3c(c2)CCO3)cs1
InChIInChI=1S/C20H19N3O3S2/c24-18(2-1-7-21-19(25)15-6-9-27-11-15)23-20-22-16(12-28-20)13-3-4-17-14(10-13)5-8-26-17/h3-4,6,9-12H,1-2,5,7-8H2,(H,21,25)(H,22,23,24)
InChIKeyZZTGNTOIZPEHMA-UHFFFAOYSA-N
XLogP3.96
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide
CID 46680338
N-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 30276571
N-[4-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 43029756
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119699062
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 46680144
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butanamide
CID 38937145
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]furan-3-carboxamide
CID 17394900
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)acetamide
CID 55487502
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 46680308
N-[4-[2-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 112806765
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 78869742
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-(3-phenylpropylsulfonyl)acetamide
CID 55687249

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide (CID 46680202) is N-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide is O=C(CCCNC(=O)c1ccsc1)Nc1nc(-c2ccc3c(c2)CCO3)cs1.
What is the InChIKey of N-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is ZZTGNTOIZPEHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c24-18(2-1-7-21-19(25)15-6-9-27-11-15)23-20-22-16(12-28-20)13-3-4-17-14(10-13)5-8-26-17/h3-4,6,9-12H,1-2,5,7-8H2,(H,21,25)(H,22,23,24).
What are the key properties of N-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide?
N-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 46680202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).