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

C14H20N6OS — CID 108863892

IUPAC(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile
SMILESCc1csc(N/C=C(/C#N)C(=O)N2CCN(CCN)CC2)n1
InChIInChI=1S/C14H20N6OS/c1-11-10-22-14(18-11)17-9-12(8-16)13(21)20-6-4-19(3-2-15)5-7-20/h9-10H,2-7,15H2,1H3,(H,17,18)/b12-9-
InChIKeyYBEDKDNTIWJIIV-XFXZXTDPSA-N
MW320.42 g/mol
LogP0.37
Rot. Bonds5

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

(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile (PubChem CID 108863892) has the molecular formula C14H20N6OS and a molecular weight of 320.42 g/mol. Its IUPAC name is (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile
PubChem CID108863892
Molecular FormulaC14H20N6OS
Molecular Weight320.42 g/mol
Exact Mass320.14
IUPAC Name(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile
SMILESCc1csc(N/C=C(/C#N)C(=O)N2CCN(CCN)CC2)n1
InChIInChI=1S/C14H20N6OS/c1-11-10-22-14(18-11)17-9-12(8-16)13(21)20-6-4-19(3-2-15)5-7-20/h9-10H,2-7,15H2,1H3,(H,17,18)/b12-9-
InChIKeyYBEDKDNTIWJIIV-XFXZXTDPSA-N
XLogP0.37
TPSA98.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3,5-dimethylanilino)prop-2-enenitrile
CID 108864132
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2,3-dimethylanilino)prop-2-enenitrile
CID 108863840
(Z)-3-(4-aminoanilino)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108863628
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(4-chloro-2-methylanilino)prop-2-enenitrile
CID 108863972
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile
CID 108864218
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2-bromoanilino)prop-2-enenitrile
CID 108864166
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(4-bromoanilino)prop-2-enenitrile
CID 108863616
ethyl 2-cyano-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enoate
CID 53397784
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(propylamino)prop-2-enenitrile
CID 108863640
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(pyridin-3-ylamino)prop-2-enenitrile
CID 108864006
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3-bromoanilino)prop-2-enenitrile
CID 108864082
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2-nitroanilino)prop-2-enenitrile
CID 108863620

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile (CID 108863892) is (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile is Cc1csc(N/C=C(/C#N)C(=O)N2CCN(CCN)CC2)n1.
What is the InChIKey of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile?
The InChIKey is YBEDKDNTIWJIIV-XFXZXTDPSA-N. The full InChI is InChI=1S/C14H20N6OS/c1-11-10-22-14(18-11)17-9-12(8-16)13(21)20-6-4-19(3-2-15)5-7-20/h9-10H,2-7,15H2,1H3,(H,17,18)/b12-9-.
What are the key properties of (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile?
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile has a molecular weight of 320.42 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile is sourced from PubChem (CID 108863892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).