N-[2-(5-bromothiophen-2-yl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide

C19H19BrN4O2S2 — CID 24617939

IUPACN-[2-(5-bromothiophen-2-yl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
SMILESCn1ccnc1SCC(=O)Nc1ccc(C(=O)NCCc2ccc(Br)s2)cc1
InChIInChI=1S/C19H19BrN4O2S2/c1-24-11-10-22-19(24)27-12-17(25)23-14-4-2-13(3-5-14)18(26)21-9-8-15-6-7-16(20)28-15/h2-7,10-11H,8-9,12H2,1H3,(H,21,26)(H,23,25)
InChIKeyUSAOLAOVIUOYHV-UHFFFAOYSA-N
MW479.43 g/mol
LogP3.95
Rot. Bonds8

About N-[2-(5-bromothiophen-2-yl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide

N-[2-(5-bromothiophen-2-yl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide (PubChem CID 24617939) has the molecular formula C19H19BrN4O2S2 and a molecular weight of 479.43 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
PubChem CID24617939
Molecular FormulaC19H19BrN4O2S2
Molecular Weight479.43 g/mol
Exact Mass478.01
IUPAC NameN-[2-(5-bromothiophen-2-yl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
SMILESCn1ccnc1SCC(=O)Nc1ccc(C(=O)NCCc2ccc(Br)s2)cc1
InChIInChI=1S/C19H19BrN4O2S2/c1-24-11-10-22-19(24)27-12-17(25)23-14-4-2-13(3-5-14)18(26)21-9-8-15-6-7-16(20)28-15/h2-7,10-11H,8-9,12H2,1H3,(H,21,26)(H,23,25)
InChIKeyUSAOLAOVIUOYHV-UHFFFAOYSA-N
XLogP3.95
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(4-phenoxybutyl)benzamide
CID 16599392
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18073833
N-(2-hydroxyphenyl)-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18138392
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 24648848
N-[1-(2-bromophenyl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 24503319
N-[2-(5-bromothiophen-2-yl)ethyl]-4-(ethylamino)benzamide
CID 106050450
N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 129419863
N-[4-[[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]carbamoyl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 16601186
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 30137835
N-(2-methoxyphenyl)-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 4878749
N-methyl-3-[[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide
CID 24620396
N-ethyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 9200888

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide (CID 24617939) is N-[2-(5-bromothiophen-2-yl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide is Cn1ccnc1SCC(=O)Nc1ccc(C(=O)NCCc2ccc(Br)s2)cc1.
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
The InChIKey is USAOLAOVIUOYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O2S2/c1-24-11-10-22-19(24)27-12-17(25)23-14-4-2-13(3-5-14)18(26)21-9-8-15-6-7-16(20)28-15/h2-7,10-11H,8-9,12H2,1H3,(H,21,26)(H,23,25).
What are the key properties of N-[2-(5-bromothiophen-2-yl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide?
N-[2-(5-bromothiophen-2-yl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide has a molecular weight of 479.43 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 24617939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).