(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enenitrile

C26H27N5O3S — CID 108832739

IUPAC(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enenitrile
SMILESN#C/C(=C/NCCN1C(=O)CSC1=O)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H27N5O3S/c27-17-22(18-28-11-12-31-23(32)19-35-26(31)34)25(33)30-15-13-29(14-16-30)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,18,24,28H,11-16,19H2/b22-18-
InChIKeyDHPXDQDRJVJUTD-PYCFMQQDSA-N
MW489.60 g/mol
LogP2.61
Rot. Bonds8

About (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enenitrile

(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enenitrile (PubChem CID 108832739) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enenitrile
PubChem CID108832739
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enenitrile
SMILESN#C/C(=C/NCCN1C(=O)CSC1=O)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H27N5O3S/c27-17-22(18-28-11-12-31-23(32)19-35-26(31)34)25(33)30-15-13-29(14-16-30)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,18,24,28H,11-16,19H2/b22-18-
InChIKeyDHPXDQDRJVJUTD-PYCFMQQDSA-N
XLogP2.61
TPSA96.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-cyanoethylamino)prop-2-enenitrile
CID 108832792
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(3-phenylpropylamino)prop-2-enenitrile
CID 108832789
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(5-hydroxypentylamino)prop-2-enenitrile
CID 108832626
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(benzylamino)prop-2-enenitrile
CID 108832506
2-[[(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
CID 108832513
(Z)-2-cyano-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824931
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-propan-2-ylanilino)prop-2-enenitrile
CID 108832460
(Z)-3-(1-adamantylamino)-2-(4-benzhydrylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108832696
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile
CID 108832508
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-nitroanilino)prop-2-enenitrile
CID 108832535
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enenitrile
CID 108832676
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2,5-dichloroanilino)prop-2-enenitrile
CID 108832462

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enenitrile (CID 108832739) is (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enenitrile is N#C/C(=C/NCCN1C(=O)CSC1=O)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enenitrile?
The InChIKey is DHPXDQDRJVJUTD-PYCFMQQDSA-N. The full InChI is InChI=1S/C26H27N5O3S/c27-17-22(18-28-11-12-31-23(32)19-35-26(31)34)25(33)30-15-13-29(14-16-30)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,18,24,28H,11-16,19H2/b22-18-.
What are the key properties of (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enenitrile?
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enenitrile has a molecular weight of 489.60 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]prop-2-enenitrile is sourced from PubChem (CID 108832739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).