(E)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide

C21H18N6OS — CID 16652477

IUPAC(E)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCc1ccc(Cc2cnc(NC(=O)/C=C/c3cccc(-n4cnnn4)c3)s2)cc1
InChIInChI=1S/C21H18N6OS/c1-15-5-7-17(8-6-15)12-19-13-22-21(29-19)24-20(28)10-9-16-3-2-4-18(11-16)27-14-23-25-26-27/h2-11,13-14H,12H2,1H3,(H,22,24,28)/b10-9+
InChIKeyVUTWETBRVIBRPC-MDZDMXLPSA-N
MW402.48 g/mol
LogP3.67
Rot. Bonds6

About (E)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide

(E)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 16652477) has the molecular formula C21H18N6OS and a molecular weight of 402.48 g/mol. Its IUPAC name is (E)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide
PubChem CID16652477
Molecular FormulaC21H18N6OS
Molecular Weight402.48 g/mol
Exact Mass402.13
IUPAC Name(E)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCc1ccc(Cc2cnc(NC(=O)/C=C/c3cccc(-n4cnnn4)c3)s2)cc1
InChIInChI=1S/C21H18N6OS/c1-15-5-7-17(8-6-15)12-19-13-22-21(29-19)24-20(28)10-9-16-3-2-4-18(11-16)27-14-23-25-26-27/h2-11,13-14H,12H2,1H3,(H,22,24,28)/b10-9+
InChIKeyVUTWETBRVIBRPC-MDZDMXLPSA-N
XLogP3.67
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dichlorophenyl)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 1113599
(E)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 2177042
(E)-3-[3-(tetrazol-1-yl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 16652466
(E)-3-(furan-2-yl)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 726250
(E)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 7535975
ethyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate
CID 16652470
N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-4-(tetrazol-1-yl)benzamide
CID 7465223
methyl 4,5-dimethyl-2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate
CID 16652493
ethyl 2-[[(E)-3-[3-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16652471
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5162943
(E)-3-(4-methylphenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 17011477
(E)-N-(5-benzyl-1,3-thiazol-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18827601

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 16652477) is (E)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide is Cc1ccc(Cc2cnc(NC(=O)/C=C/c3cccc(-n4cnnn4)c3)s2)cc1.
What is the InChIKey of (E)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is VUTWETBRVIBRPC-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H18N6OS/c1-15-5-7-17(8-6-15)12-19-13-22-21(29-19)24-20(28)10-9-16-3-2-4-18(11-16)27-14-23-25-26-27/h2-11,13-14H,12H2,1H3,(H,22,24,28)/b10-9+.
What are the key properties of (E)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide?
(E)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 402.48 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 16652477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).