2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

C26H30N4O3S — CID 43002731

IUPAC2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cc(NC(=O)C(C)SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)no1
InChIInChI=1S/C26H30N4O3S/c1-19-17-23(28-33-19)27-26(32)20(2)34-18-24(31)29-13-15-30(16-14-29)25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,17,20,25H,13-16,18H2,1-2H3,(H,27,28,32)
InChIKeyISOGWXPERQEPAY-UHFFFAOYSA-N
MW478.62 g/mol
LogP3.98
Rot. Bonds8

About 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (PubChem CID 43002731) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.

Molecular Properties

Compound Name2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
PubChem CID43002731
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Name2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cc(NC(=O)C(C)SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)no1
InChIInChI=1S/C26H30N4O3S/c1-19-17-23(28-33-19)27-26(32)20(2)34-18-24(31)29-13-15-30(16-14-29)25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,17,20,25H,13-16,18H2,1-2H3,(H,27,28,32)
InChIKeyISOGWXPERQEPAY-UHFFFAOYSA-N
XLogP3.98
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide with MolForge

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Related Compounds

(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropanamide
CID 9152457
(2S)-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 31468642
4-benzhydryl-N-(5-methyl-1,2-oxazol-3-yl)piperazine-1-carboxamide
CID 24528636
1-[2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]piperidine-4-carboxylic acid
CID 119349491
(2R)-2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 9371844
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]sulfanylpropanamide
CID 8641811
N-(5-methyl-1,2-oxazol-3-yl)-2-phenyl-2-[4-(2-phenylacetyl)piperazin-1-yl]acetamide
CID 166184100
(2S)-2-(4-acetylpiperazin-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 34680281
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylpropanamide
CID 42999200
2-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 55904445
2-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide;hydrochloride
CID 119648218
(2R)-2-benzylsulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 9459484

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The IUPAC name of 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (CID 43002731) is 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.
What is the SMILES notation for 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The canonical SMILES for 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is Cc1cc(NC(=O)C(C)SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)no1.
What is the InChIKey of 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The InChIKey is ISOGWXPERQEPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-19-17-23(28-33-19)27-26(32)20(2)34-18-24(31)29-13-15-30(16-14-29)25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,17,20,25H,13-16,18H2,1-2H3,(H,27,28,32).
What are the key properties of 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide has a molecular weight of 478.62 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is sourced from PubChem (CID 43002731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).