(Z)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile

C13H17N5OS — CID 108820016

IUPAC(Z)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile
SMILESCc1nc(N/C=C(/C#N)C(=O)N2CCNCC2)sc1C
InChIInChI=1S/C13H17N5OS/c1-9-10(2)20-13(17-9)16-8-11(7-14)12(19)18-5-3-15-4-6-18/h8,15H,3-6H2,1-2H3,(H,16,17)/b11-8-
InChIKeyAAAAKZHTMVNVTL-FLIBITNWSA-N
MW291.38 g/mol
LogP1.01
Rot. Bonds3

About (Z)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile

(Z)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 108820016) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is (Z)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile
PubChem CID108820016
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name(Z)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile
SMILESCc1nc(N/C=C(/C#N)C(=O)N2CCNCC2)sc1C
InChIInChI=1S/C13H17N5OS/c1-9-10(2)20-13(17-9)16-8-11(7-14)12(19)18-5-3-15-4-6-18/h8,15H,3-6H2,1-2H3,(H,16,17)/b11-8-
InChIKeyAAAAKZHTMVNVTL-FLIBITNWSA-N
XLogP1.01
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831190
(Z)-N-butan-2-yl-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide
CID 108834528
(Z)-2-cyano-N-cyclododecyl-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide
CID 108862749
(Z)-2-(piperazine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile
CID 108820088
(Z)-3-[(4-methylphenyl)methylamino]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108819909
methyl 4-[[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]amino]benzoate
CID 108819995
(Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-N-(2-methylphenyl)prop-2-enamide
CID 108821507
(Z)-3-(cycloheptylamino)-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820032
(Z)-3-(cyclohexylamino)-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108819820
(Z)-3-(2-butan-2-ylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820084
N-[3-[[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]amino]propyl]formamide
CID 108820003
(Z)-3-(N-methylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108819929

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile (CID 108820016) is (Z)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile is Cc1nc(N/C=C(/C#N)C(=O)N2CCNCC2)sc1C.
What is the InChIKey of (Z)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is AAAAKZHTMVNVTL-FLIBITNWSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-9-10(2)20-13(17-9)16-8-11(7-14)12(19)18-5-3-15-4-6-18/h8,15H,3-6H2,1-2H3,(H,16,17)/b11-8-.
What are the key properties of (Z)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile?
(Z)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 291.38 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-(piperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108820016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).