(5Z)-5-benzylidene-2-[4-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one

C29H33N7O2S — CID 118711839

IUPAC(5Z)-5-benzylidene-2-[4-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one
SMILESCOc1ccc(C(c2nnnn2C2CCCCC2)N2CCN(C3=NC(=O)/C(=C/c4ccccc4)S3)CC2)cc1
InChIInChI=1S/C29H33N7O2S/c1-38-24-14-12-22(13-15-24)26(27-31-32-33-36(27)23-10-6-3-7-11-23)34-16-18-35(19-17-34)29-30-28(37)25(39-29)20-21-8-4-2-5-9-21/h2,4-5,8-9,12-15,20,23,26H,3,6-7,10-11,16-19H2,1H3/b25-20-
InChIKeyZRAXHFFKUZZYDK-QQTULTPQSA-N
MW543.70 g/mol
LogP4.56
Rot. Bonds6

About (5Z)-5-benzylidene-2-[4-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one

(5Z)-5-benzylidene-2-[4-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 118711839) has the molecular formula C29H33N7O2S and a molecular weight of 543.70 g/mol. Its IUPAC name is (5Z)-5-benzylidene-2-[4-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-benzylidene-2-[4-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one
PubChem CID118711839
Molecular FormulaC29H33N7O2S
Molecular Weight543.70 g/mol
Exact Mass543.24
IUPAC Name(5Z)-5-benzylidene-2-[4-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one
SMILESCOc1ccc(C(c2nnnn2C2CCCCC2)N2CCN(C3=NC(=O)/C(=C/c4ccccc4)S3)CC2)cc1
InChIInChI=1S/C29H33N7O2S/c1-38-24-14-12-22(13-15-24)26(27-31-32-33-36(27)23-10-6-3-7-11-23)34-16-18-35(19-17-34)29-30-28(37)25(39-29)20-21-8-4-2-5-9-21/h2,4-5,8-9,12-15,20,23,26H,3,6-7,10-11,16-19H2,1H3/b25-20-
InChIKeyZRAXHFFKUZZYDK-QQTULTPQSA-N
XLogP4.56
TPSA88.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.70
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-benzylidene-2-[4-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-benzylidene-2-[4-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one (CID 118711839) is (5Z)-5-benzylidene-2-[4-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-benzylidene-2-[4-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-benzylidene-2-[4-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one is COc1ccc(C(c2nnnn2C2CCCCC2)N2CCN(C3=NC(=O)/C(=C/c4ccccc4)S3)CC2)cc1.
What is the InChIKey of (5Z)-5-benzylidene-2-[4-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one?
The InChIKey is ZRAXHFFKUZZYDK-QQTULTPQSA-N. The full InChI is InChI=1S/C29H33N7O2S/c1-38-24-14-12-22(13-15-24)26(27-31-32-33-36(27)23-10-6-3-7-11-23)34-16-18-35(19-17-34)29-30-28(37)25(39-29)20-21-8-4-2-5-9-21/h2,4-5,8-9,12-15,20,23,26H,3,6-7,10-11,16-19H2,1H3/b25-20-.
What are the key properties of (5Z)-5-benzylidene-2-[4-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one?
(5Z)-5-benzylidene-2-[4-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 543.70 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-benzylidene-2-[4-[(1-cyclohexyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 118711839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).