(E)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

C23H22N6O2 — CID 24608608

IUPAC(E)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(N2CCCC2=O)cc1)Nc1cccc(-c2nnnn2C2CC2)c1
InChIInChI=1S/C23H22N6O2/c30-21(13-8-16-6-9-19(10-7-16)28-14-2-5-22(28)31)24-18-4-1-3-17(15-18)23-25-26-27-29(23)20-11-12-20/h1,3-4,6-10,13,15,20H,2,5,11-12,14H2,(H,24,30)/b13-8+
InChIKeyBYWHLQSPRYSODX-MDWZMJQESA-N
MW414.47 g/mol
LogP3.45
Rot. Bonds6

About (E)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

(E)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (PubChem CID 24608608) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is (E)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
PubChem CID24608608
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name(E)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(N2CCCC2=O)cc1)Nc1cccc(-c2nnnn2C2CC2)c1
InChIInChI=1S/C23H22N6O2/c30-21(13-8-16-6-9-19(10-7-16)28-14-2-5-22(28)31)24-18-4-1-3-17(15-18)23-25-26-27-29(23)20-11-12-20/h1,3-4,6-10,13,15,20H,2,5,11-12,14H2,(H,24,30)/b13-8+
InChIKeyBYWHLQSPRYSODX-MDWZMJQESA-N
XLogP3.45
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide
CID 24590755
(E)-N-[3-(tert-butylsulfamoyl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 26115841
3-[3-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxopropanoic acid
CID 62232063
(E)-3-(4-fluorophenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 8716549
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide
CID 24590742
2-amino-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-methylpropanamide
CID 61265856
1-cycloheptyl-3-[3-(1-cyclopropyltetrazol-5-yl)phenyl]urea
CID 51115307
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]prop-2-enamide
CID 24590744
(E)-N-(2-methylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 17439134
2-amino-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]acetamide;hydrochloride
CID 119276593
(E)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 8589933
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119699613

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (CID 24608608) is (E)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(N2CCCC2=O)cc1)Nc1cccc(-c2nnnn2C2CC2)c1.
What is the InChIKey of (E)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The InChIKey is BYWHLQSPRYSODX-MDWZMJQESA-N. The full InChI is InChI=1S/C23H22N6O2/c30-21(13-8-16-6-9-19(10-7-16)28-14-2-5-22(28)31)24-18-4-1-3-17(15-18)23-25-26-27-29(23)20-11-12-20/h1,3-4,6-10,13,15,20H,2,5,11-12,14H2,(H,24,30)/b13-8+.
What are the key properties of (E)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
(E)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 414.47 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 24608608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).