(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide

C17H21N7O — CID 108864075

IUPAC(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ccc2nc[nH]c2c1)C(=O)NCCN1CCNCC1
InChIInChI=1S/C17H21N7O/c18-10-13(17(25)20-5-8-24-6-3-19-4-7-24)11-21-14-1-2-15-16(9-14)23-12-22-15/h1-2,9,11-12,19,21H,3-8H2,(H,20,25)(H,22,23)/b13-11-
InChIKeyYWQLBNQKHQLFEF-QBFSEMIESA-N
MW339.40 g/mol
LogP0.40
Rot. Bonds6

About (Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide

(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide (PubChem CID 108864075) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is (Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide
PubChem CID108864075
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide
SMILESN#C/C(=C/Nc1ccc2nc[nH]c2c1)C(=O)NCCN1CCNCC1
InChIInChI=1S/C17H21N7O/c18-10-13(17(25)20-5-8-24-6-3-19-4-7-24)11-21-14-1-2-15-16(9-14)23-12-22-15/h1-2,9,11-12,19,21H,3-8H2,(H,20,25)(H,22,23)/b13-11-
InChIKeyYWQLBNQKHQLFEF-QBFSEMIESA-N
XLogP0.40
TPSA108.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 50.40
H-Bond Donors ≤ 54
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

(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-propylprop-2-enamide
CID 108820379
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108864175
(Z)-2-cyano-3-(4-methoxyanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863685
methyl 4-[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]benzoate
CID 108864051
methyl (E)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoate
CID 14245676
(Z)-2-cyano-3-(2,5-difluoroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108864251
(Z)-2-cyano-3-(2,4-dichloroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863687
(Z)-2-cyano-3-(2-nitroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863621
2-[[(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845641
(Z)-N-(4-amino-3-chlorophenyl)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enamide
CID 108859662
(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843034
(Z)-2-cyano-N-(2-piperazin-1-ylethyl)-3-(propan-2-ylamino)prop-2-enamide
CID 108863691

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide?
The IUPAC name of (Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide (CID 108864075) is (Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide is N#C/C(=C/Nc1ccc2nc[nH]c2c1)C(=O)NCCN1CCNCC1.
What is the InChIKey of (Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide?
The InChIKey is YWQLBNQKHQLFEF-QBFSEMIESA-N. The full InChI is InChI=1S/C17H21N7O/c18-10-13(17(25)20-5-8-24-6-3-19-4-7-24)11-21-14-1-2-15-16(9-14)23-12-22-15/h1-2,9,11-12,19,21H,3-8H2,(H,20,25)(H,22,23)/b13-11-.
What are the key properties of (Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide?
(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide has a molecular weight of 339.40 g/mol, XLogP of 0.40, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide is sourced from PubChem (CID 108864075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).