(Z)-N-[(6-chloro-3-pyridinyl)methyl]-3-(furan-2-yl)-N-methyl-2-(5-phenyltetrazol-1-yl)prop-2-enamide

C21H17ClN6O2 — CID 78851191

IUPAC(Z)-N-[(6-chloro-3-pyridinyl)methyl]-3-(furan-2-yl)-N-methyl-2-(5-phenyltetrazol-1-yl)prop-2-enamide
SMILESCN(Cc1ccc(Cl)nc1)C(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1
InChIInChI=1S/C21H17ClN6O2/c1-27(14-15-9-10-19(22)23-13-15)21(29)18(12-17-8-5-11-30-17)28-20(24-25-26-28)16-6-3-2-4-7-16/h2-13H,14H2,1H3/b18-12-
InChIKeyYHJGDCPGJPULQG-PDGQHHTCSA-N
MW420.86 g/mol
LogP3.64
Rot. Bonds6

About (Z)-N-[(6-chloro-3-pyridinyl)methyl]-3-(furan-2-yl)-N-methyl-2-(5-phenyltetrazol-1-yl)prop-2-enamide

(Z)-N-[(6-chloro-3-pyridinyl)methyl]-3-(furan-2-yl)-N-methyl-2-(5-phenyltetrazol-1-yl)prop-2-enamide (PubChem CID 78851191) has the molecular formula C21H17ClN6O2 and a molecular weight of 420.86 g/mol. Its IUPAC name is (Z)-N-[(6-chloro-3-pyridinyl)methyl]-3-(furan-2-yl)-N-methyl-2-(5-phenyltetrazol-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(6-chloro-3-pyridinyl)methyl]-3-(furan-2-yl)-N-methyl-2-(5-phenyltetrazol-1-yl)prop-2-enamide
PubChem CID78851191
Molecular FormulaC21H17ClN6O2
Molecular Weight420.86 g/mol
Exact Mass420.11
IUPAC Name(Z)-N-[(6-chloro-3-pyridinyl)methyl]-3-(furan-2-yl)-N-methyl-2-(5-phenyltetrazol-1-yl)prop-2-enamide
SMILESCN(Cc1ccc(Cl)nc1)C(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1
InChIInChI=1S/C21H17ClN6O2/c1-27(14-15-9-10-19(22)23-13-15)21(29)18(12-17-8-5-11-30-17)28-20(24-25-26-28)16-6-3-2-4-7-16/h2-13H,14H2,1H3/b18-12-
InChIKeyYHJGDCPGJPULQG-PDGQHHTCSA-N
XLogP3.64
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-N-[(6-chloro-3-pyridinyl)methyl]-3-(furan-2-yl)-N-methyl-2-(5-phenyltetrazol-1-yl)prop-2-enamide with MolForge

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Related Compounds

[(4-Chloro-phenyl)-(1-cyclohexyl-1H-tetrazol-5-yl)-methyl]-furan-2-ylmethyl-pyridin-3-ylmethyl-amine
CID 647459
{4-[(1-tert-Butyl-1H-tetrazol-5-yl)-pyridin-3-yl-methyl]-piperazin-1-yl}-furan-2-yl-methanone
CID 651632
{1-[1-(1,1-Dimethylpropyl)(1,2,3,4-tetraazol-5-yl)]-2-methylpropyl}(2-furylmet hyl)(3-pyridylmethyl)amine
CID 3193661
[(1-tert-Butyl-1H-tetrazol-5-yl)-(4-chloro-phenyl)-methyl]-furan-2-ylmethyl-pyridin-3-ylmethyl-amine
CID 3193665
Benzyl-[(1-tert-butyl-1H-tetrazol-5-yl)-pyridin-3-yl-methyl]-furan-2-ylmethyl-amine
CID 3229317
Benzyl-[(1-cyclopentyl-1H-tetrazol-5-yl)-pyridin-4-yl-methyl]-furan-2-ylmethyl-amine
CID 648730
3-[[1-(1,1-Dimethyl-propyl)-1H-tetrazol-5-yl]-(furan-2-ylmethyl-pyridin-3-ylmethyl-amino)-methyl]-7-methyl-1H-quinolin-2-one
CID 648783
Benzyl-[(1-tert-butyl-1H-tetrazol-5-yl)-pyridin-4-yl-methyl]-furan-2-ylmethyl-amine
CID 3229318
1-[4-(Furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]-2-phenylethanone
CID 176556149
2-[4-(furan-2-ylmethyl)-5-[(Z)-2-phenylethenyl]-1,2,4-triazol-3-yl]pyridine
CID 176556151
2-[5-(1-Fluoro-2-phenylethyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 176556172
(5E)-5-(furan-2-ylmethylidene)-2-phenyl-3-(pyridin-4-ylmethyl)imidazol-4-one
CID 70689733

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(6-chloro-3-pyridinyl)methyl]-3-(furan-2-yl)-N-methyl-2-(5-phenyltetrazol-1-yl)prop-2-enamide?
The IUPAC name of (Z)-N-[(6-chloro-3-pyridinyl)methyl]-3-(furan-2-yl)-N-methyl-2-(5-phenyltetrazol-1-yl)prop-2-enamide (CID 78851191) is (Z)-N-[(6-chloro-3-pyridinyl)methyl]-3-(furan-2-yl)-N-methyl-2-(5-phenyltetrazol-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-[(6-chloro-3-pyridinyl)methyl]-3-(furan-2-yl)-N-methyl-2-(5-phenyltetrazol-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-[(6-chloro-3-pyridinyl)methyl]-3-(furan-2-yl)-N-methyl-2-(5-phenyltetrazol-1-yl)prop-2-enamide is CN(Cc1ccc(Cl)nc1)C(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1.
What is the InChIKey of (Z)-N-[(6-chloro-3-pyridinyl)methyl]-3-(furan-2-yl)-N-methyl-2-(5-phenyltetrazol-1-yl)prop-2-enamide?
The InChIKey is YHJGDCPGJPULQG-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H17ClN6O2/c1-27(14-15-9-10-19(22)23-13-15)21(29)18(12-17-8-5-11-30-17)28-20(24-25-26-28)16-6-3-2-4-7-16/h2-13H,14H2,1H3/b18-12-.
What are the key properties of (Z)-N-[(6-chloro-3-pyridinyl)methyl]-3-(furan-2-yl)-N-methyl-2-(5-phenyltetrazol-1-yl)prop-2-enamide?
(Z)-N-[(6-chloro-3-pyridinyl)methyl]-3-(furan-2-yl)-N-methyl-2-(5-phenyltetrazol-1-yl)prop-2-enamide has a molecular weight of 420.86 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(6-chloro-3-pyridinyl)methyl]-3-(furan-2-yl)-N-methyl-2-(5-phenyltetrazol-1-yl)prop-2-enamide is sourced from PubChem (CID 78851191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).