N-[3-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]butanamide

C21H21N3O2S2 — CID 18912469

IUPACN-[3-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]butanamide
SMILESCCCC(=O)Nc1cccc(SC(C(=O)Nc2nccs2)c2ccccc2)c1
InChIInChI=1S/C21H21N3O2S2/c1-2-7-18(25)23-16-10-6-11-17(14-16)28-19(15-8-4-3-5-9-15)20(26)24-21-22-12-13-27-21/h3-6,8-14,19H,2,7H2,1H3,(H,23,25)(H,22,24,26)
InChIKeyDRDNETMAKLGIDV-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.35
Rot. Bonds8

About N-[3-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]butanamide

N-[3-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]butanamide (PubChem CID 18912469) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-[3-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]butanamide.

Molecular Properties

Compound NameN-[3-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]butanamide
PubChem CID18912469
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC NameN-[3-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]butanamide
SMILESCCCC(=O)Nc1cccc(SC(C(=O)Nc2nccs2)c2ccccc2)c1
InChIInChI=1S/C21H21N3O2S2/c1-2-7-18(25)23-16-10-6-11-17(14-16)28-19(15-8-4-3-5-9-15)20(26)24-21-22-12-13-27-21/h3-6,8-14,19H,2,7H2,1H3,(H,23,25)(H,22,24,26)
InChIKeyDRDNETMAKLGIDV-UHFFFAOYSA-N
XLogP5.35
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]pentanamide
CID 22778346
N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901782
N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901747
N-[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901729
4-oxo-4-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylanilino]butanoic acid
CID 18898879
2-(3-aminophenyl)sulfanyl-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 18894711
N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18899185
ethyl 2-[2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 18912468
N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18912478
5-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 18901789
N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901732
N-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903197

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]butanamide?
The IUPAC name of N-[3-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]butanamide (CID 18912469) is N-[3-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]butanamide.
What is the SMILES notation for N-[3-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]butanamide?
The canonical SMILES for N-[3-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]butanamide is CCCC(=O)Nc1cccc(SC(C(=O)Nc2nccs2)c2ccccc2)c1.
What is the InChIKey of N-[3-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]butanamide?
The InChIKey is DRDNETMAKLGIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-2-7-18(25)23-16-10-6-11-17(14-16)28-19(15-8-4-3-5-9-15)20(26)24-21-22-12-13-27-21/h3-6,8-14,19H,2,7H2,1H3,(H,23,25)(H,22,24,26).
What are the key properties of N-[3-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]butanamide?
N-[3-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]butanamide has a molecular weight of 411.55 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]butanamide is sourced from PubChem (CID 18912469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).