(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enamide

C19H15N5O3 — CID 108841591

IUPAC(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enamide
SMILESN#C/C(=C/Nc1ccc2cn[nH]c2c1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H15N5O3/c20-7-14(9-21-15-3-2-13-10-23-24-16(13)6-15)19(25)22-8-12-1-4-17-18(5-12)27-11-26-17/h1-6,9-10,21H,8,11H2,(H,22,25)(H,23,24)/b14-9-
InChIKeyXGWIDNFZMBLBOP-ZROIWOOFSA-N
MW361.36 g/mol
LogP2.43
Rot. Bonds5

About (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enamide

(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enamide (PubChem CID 108841591) has the molecular formula C19H15N5O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enamide
PubChem CID108841591
Molecular FormulaC19H15N5O3
Molecular Weight361.36 g/mol
Exact Mass361.12
IUPAC Name(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enamide
SMILESN#C/C(=C/Nc1ccc2cn[nH]c2c1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H15N5O3/c20-7-14(9-21-15-3-2-13-10-23-24-16(13)6-15)19(25)22-8-12-1-4-17-18(5-12)27-11-26-17/h1-6,9-10,21H,8,11H2,(H,22,25)(H,23,24)/b14-9-
InChIKeyXGWIDNFZMBLBOP-ZROIWOOFSA-N
XLogP2.43
TPSA112.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.43
H-Bond Donors ≤ 53
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)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylanilino)-2-cyanoprop-2-enamide
CID 108841384
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enamide
CID 108836009
(E)-3-(1,3-benzodioxol-5-ylamino)-N-benzyl-2-cyanoprop-2-enamide
CID 7459698
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
CID 108841493
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[3-(dimethylamino)anilino]prop-2-enamide
CID 108841578
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enamide
CID 108841489
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide
CID 108841544
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide
CID 108841624
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enamide
CID 108841706
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enamide
CID 108841409
(Z)-N-butanoyl-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enamide
CID 99899313
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]prop-2-enamide
CID 108841387

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enamide?
The IUPAC name of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enamide (CID 108841591) is (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enamide is N#C/C(=C/Nc1ccc2cn[nH]c2c1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enamide?
The InChIKey is XGWIDNFZMBLBOP-ZROIWOOFSA-N. The full InChI is InChI=1S/C19H15N5O3/c20-7-14(9-21-15-3-2-13-10-23-24-16(13)6-15)19(25)22-8-12-1-4-17-18(5-12)27-11-26-17/h1-6,9-10,21H,8,11H2,(H,22,25)(H,23,24)/b14-9-.
What are the key properties of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enamide?
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enamide has a molecular weight of 361.36 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enamide is sourced from PubChem (CID 108841591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).