(3S)-N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H19N5O3 — CID 9215011

IUPAC(3S)-N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(N/N=C\C=C\c1cn(Cc2ccccc2)nn1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C21H19N5O3/c27-21(20-15-28-18-10-4-5-11-19(18)29-20)24-22-12-6-9-17-14-26(25-23-17)13-16-7-2-1-3-8-16/h1-12,14,20H,13,15H2,(H,24,27)/b9-6+,22-12-/t20-/m0/s1
InChIKeyTUZLYTGMFMPSSW-NTEHUNEDSA-N
MW389.42 g/mol
LogP2.28
Rot. Bonds6

About (3S)-N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 9215011) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is (3S)-N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID9215011
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name(3S)-N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(N/N=C\C=C\c1cn(Cc2ccccc2)nn1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C21H19N5O3/c27-21(20-15-28-18-10-4-5-11-19(18)29-20)24-22-12-6-9-17-14-26(25-23-17)13-16-7-2-1-3-8-16/h1-12,14,20H,13,15H2,(H,24,27)/b9-6+,22-12-/t20-/m0/s1
InChIKeyTUZLYTGMFMPSSW-NTEHUNEDSA-N
XLogP2.28
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2-hydroxybenzamide
CID 9212475
N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2-methylfuran-3-carboxamide
CID 9231287
N-[(E)-[(E)-3-(5-methylfuran-2-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 171980589
(NZ)-N-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]hydroxylamine
CID 7130902
N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-4-hydroxy-1-phenylpyrazole-3-carboxamide
CID 9240820
(3S)-N-[(4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 740443
(3R)-N-[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238412
(Z)-3-(1-benzyltriazol-4-yl)prop-2-enal
CID 25323162
(3R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757946
N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-3-chloroaniline
CID 9211953
N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4040412
3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 171149279

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 9215011) is (3S)-N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(N/N=C\C=C\c1cn(Cc2ccccc2)nn1)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is TUZLYTGMFMPSSW-NTEHUNEDSA-N. The full InChI is InChI=1S/C21H19N5O3/c27-21(20-15-28-18-10-4-5-11-19(18)29-20)24-22-12-6-9-17-14-26(25-23-17)13-16-7-2-1-3-8-16/h1-12,14,20H,13,15H2,(H,24,27)/b9-6+,22-12-/t20-/m0/s1.
What are the key properties of (3S)-N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 389.42 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(Z)-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 9215011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).