N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide

C28H26BrN3O2S2 — CID 18899554

IUPACN-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1cccc(SC(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c2ccccc2)c1
InChIInChI=1S/C28H26BrN3O2S2/c1-2-3-12-25(33)30-22-10-7-11-23(17-22)36-26(20-8-5-4-6-9-20)27(34)32-28-31-24(18-35-28)19-13-15-21(29)16-14-19/h4-11,13-18,26H,2-3,12H2,1H3,(H,30,33)(H,31,32,34)
InChIKeyZWQQDZJTJZSTJF-UHFFFAOYSA-N
MW580.57 g/mol
LogP8.17
Rot. Bonds10

About N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide

N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide (PubChem CID 18899554) has the molecular formula C28H26BrN3O2S2 and a molecular weight of 580.57 g/mol. Its IUPAC name is N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide.

Molecular Properties

Compound NameN-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
PubChem CID18899554
Molecular FormulaC28H26BrN3O2S2
Molecular Weight580.57 g/mol
Exact Mass579.06
IUPAC NameN-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1cccc(SC(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c2ccccc2)c1
InChIInChI=1S/C28H26BrN3O2S2/c1-2-3-12-25(33)30-22-10-7-11-23(17-22)36-26(20-8-5-4-6-9-20)27(34)32-28-31-24(18-35-28)19-13-15-21(29)16-14-19/h4-11,13-18,26H,2-3,12H2,1H3,(H,30,33)(H,31,32,34)
InChIKeyZWQQDZJTJZSTJF-UHFFFAOYSA-N
XLogP8.17
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.57
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18899185
N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18900625
N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18900130
N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18899526
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide
CID 19316009
N-[(Z)-3-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19304219
N-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903197
N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903222
N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18899694
ethyl 2-[2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 18912468
4-oxo-4-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]butanoic acid
CID 19713324
(E)-4-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19713272

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide?
The IUPAC name of N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide (CID 18899554) is N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide.
What is the SMILES notation for N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide?
The canonical SMILES for N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide is CCCCC(=O)Nc1cccc(SC(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c2ccccc2)c1.
What is the InChIKey of N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide?
The InChIKey is ZWQQDZJTJZSTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN3O2S2/c1-2-3-12-25(33)30-22-10-7-11-23(17-22)36-26(20-8-5-4-6-9-20)27(34)32-28-31-24(18-35-28)19-13-15-21(29)16-14-19/h4-11,13-18,26H,2-3,12H2,1H3,(H,30,33)(H,31,32,34).
What are the key properties of N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide?
N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide has a molecular weight of 580.57 g/mol, XLogP of 8.17, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide is sourced from PubChem (CID 18899554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).