N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide

C25H25N3O2S — CID 4945698

IUPACN-(4-benzhydrylpiperazine-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccco1)NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H25N3O2S/c29-23(14-13-22-12-7-19-30-22)26-25(31)28-17-15-27(16-18-28)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-14,19,24H,15-18H2,(H,26,29,31)
InChIKeyQPZSDPJFLBFKPV-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.10
Rot. Bonds5

About N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide

N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide (PubChem CID 4945698) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-benzhydrylpiperazine-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide
PubChem CID4945698
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC NameN-(4-benzhydrylpiperazine-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccco1)NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H25N3O2S/c29-23(14-13-22-12-7-19-30-22)26-25(31)28-17-15-27(16-18-28)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-14,19,24H,15-18H2,(H,26,29,31)
InChIKeyQPZSDPJFLBFKPV-UHFFFAOYSA-N
XLogP4.10
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(azepane-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide
CID 762371
(E)-3-(furan-2-yl)-N-(morpholine-4-carbothioyl)prop-2-enamide
CID 2054544
(E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
CID 6234997
(E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(4-chlorophenyl)prop-2-enamide
CID 17195753
(E)-N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide
CID 39471393
(E)-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 6134777
N-benzhydryl-3-(furan-2-yl)prop-2-enamide
CID 880414
3-(4-benzhydrylpiperazin-1-yl)-N-(furan-2-ylmethylideneamino)propanamide
CID 3393441
(E)-3-(furan-2-yl)-N-[(1R)-2-morpholin-4-yl-1-phenylethyl]prop-2-enamide
CID 9148362
N-(4-methylpiperazine-1-carbothioyl)-3-phenylprop-2-enamide
CID 4778588
4-benzhydryl-N-phenylpiperazine-1-carbothioamide
CID 1109251
2-phenylethyl 4-[(4-benzhydrylpiperazine-1-carbothioyl)amino]-4-oxobutanoate
CID 4947436

Frequently Asked Questions

What is the IUPAC name of N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide (CID 4945698) is N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide is O=C(C=Cc1ccco1)NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide?
The InChIKey is QPZSDPJFLBFKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c29-23(14-13-22-12-7-19-30-22)26-25(31)28-17-15-27(16-18-28)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-14,19,24H,15-18H2,(H,26,29,31).
What are the key properties of N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide?
N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide has a molecular weight of 431.56 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 4945698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).