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

C22H20ClN3O3S — CID 46680338

IUPAC4-chloro-N-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc(-c2ccc3c(c2)CCO3)cs1
InChIInChI=1S/C22H20ClN3O3S/c23-17-6-3-14(4-7-17)21(28)24-10-1-2-20(27)26-22-25-18(13-30-22)15-5-8-19-16(12-15)9-11-29-19/h3-8,12-13H,1-2,9-11H2,(H,24,28)(H,25,26,27)
InChIKeyNLCAULBMLUKBRN-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.55
Rot. Bonds7

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

4-chloro-N-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide (PubChem CID 46680338) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is 4-chloro-N-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide
PubChem CID46680338
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name4-chloro-N-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc(-c2ccc3c(c2)CCO3)cs1
InChIInChI=1S/C22H20ClN3O3S/c23-17-6-3-14(4-7-17)21(28)24-10-1-2-20(27)26-22-25-18(13-30-22)15-5-8-19-16(12-15)9-11-29-19/h3-8,12-13H,1-2,9-11H2,(H,24,28)(H,25,26,27)
InChIKeyNLCAULBMLUKBRN-UHFFFAOYSA-N
XLogP4.55
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.55
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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Related Compounds

N-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 46680202
4-chloro-N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-iodobenzamide
CID 38937157
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119699062
N-[4-[(4-acetyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-4-chlorobenzamide
CID 26469275
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-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 46680144
4-chloro-N-[4-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide
CID 30547785
3-(4-chlorophenyl)sulfonyl-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]propanamide
CID 18573175
4-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutyl]benzamide
CID 7994984

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide (CID 46680338) is 4-chloro-N-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide is O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc(-c2ccc3c(c2)CCO3)cs1.
What is the InChIKey of 4-chloro-N-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide?
The InChIKey is NLCAULBMLUKBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c23-17-6-3-14(4-7-17)21(28)24-10-1-2-20(27)26-22-25-18(13-30-22)15-5-8-19-16(12-15)9-11-29-19/h3-8,12-13H,1-2,9-11H2,(H,24,28)(H,25,26,27).
What are the key properties of 4-chloro-N-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide?
4-chloro-N-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide has a molecular weight of 441.94 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide is sourced from PubChem (CID 46680338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).