ethyl 4-[2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate

C27H39N5O3S — CID 3483376

IUPACethyl 4-[2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C2CCCCC2)CC1
InChIInChI=1S/C27H39N5O3S/c1-5-35-26(34)31-17-15-30(16-18-31)23(33)19-36-25-29-28-24(32(25)22-9-7-6-8-10-22)20-11-13-21(14-12-20)27(2,3)4/h11-14,22H,5-10,15-19H2,1-4H3
InChIKeyQXSRYDVYVGUMKF-UHFFFAOYSA-N
MW513.71 g/mol
LogP5.14
Rot. Bonds6

About ethyl 4-[2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate (PubChem CID 3483376) has the molecular formula C27H39N5O3S and a molecular weight of 513.71 g/mol. Its IUPAC name is ethyl 4-[2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate
PubChem CID3483376
Molecular FormulaC27H39N5O3S
Molecular Weight513.71 g/mol
Exact Mass513.28
IUPAC Nameethyl 4-[2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C2CCCCC2)CC1
InChIInChI=1S/C27H39N5O3S/c1-5-35-26(34)31-17-15-30(16-18-31)23(33)19-36-25-29-28-24(32(25)22-9-7-6-8-10-22)20-11-13-21(14-12-20)27(2,3)4/h11-14,22H,5-10,15-19H2,1-4H3
InChIKeyQXSRYDVYVGUMKF-UHFFFAOYSA-N
XLogP5.14
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.71
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7546044
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 2694577
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 46675067
2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 4243171
ethyl 4-[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate
CID 42160656
2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 3572999
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 4650329
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 3452483
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2403375
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 5213057
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 4309002
methyl 1-[2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 37141041

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate (CID 3483376) is ethyl 4-[2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C2CCCCC2)CC1.
What is the InChIKey of ethyl 4-[2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The InChIKey is QXSRYDVYVGUMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O3S/c1-5-35-26(34)31-17-15-30(16-18-31)23(33)19-36-25-29-28-24(32(25)22-9-7-6-8-10-22)20-11-13-21(14-12-20)27(2,3)4/h11-14,22H,5-10,15-19H2,1-4H3.
What are the key properties of ethyl 4-[2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate has a molecular weight of 513.71 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 3483376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).