methyl 5-tert-butyl-3-[[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylate

C18H26N4O2S — CID 66613192

IUPACmethyl 5-tert-butyl-3-[[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1NC1CCC(n2cncn2)CC1
InChIInChI=1S/C18H26N4O2S/c1-18(2,3)15-9-14(16(25-15)17(23)24-4)21-12-5-7-13(8-6-12)22-11-19-10-20-22/h9-13,21H,5-8H2,1-4H3
InChIKeyPGDLSJXNEBEOMT-UHFFFAOYSA-N
MW362.50 g/mol
LogP4.02
Rot. Bonds4

About methyl 5-tert-butyl-3-[[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylate

methyl 5-tert-butyl-3-[[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylate (PubChem CID 66613192) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is methyl 5-tert-butyl-3-[[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-3-[[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylate
PubChem CID66613192
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC Namemethyl 5-tert-butyl-3-[[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1NC1CCC(n2cncn2)CC1
InChIInChI=1S/C18H26N4O2S/c1-18(2,3)15-9-14(16(25-15)17(23)24-4)21-12-5-7-13(8-6-12)22-11-19-10-20-22/h9-13,21H,5-8H2,1-4H3
InChIKeyPGDLSJXNEBEOMT-UHFFFAOYSA-N
XLogP4.02
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-3-[[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-tert-butyl-3-[[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylate (CID 66613192) is methyl 5-tert-butyl-3-[[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-3-[[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-3-[[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylate is COC(=O)c1sc(C(C)(C)C)cc1NC1CCC(n2cncn2)CC1.
What is the InChIKey of methyl 5-tert-butyl-3-[[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylate?
The InChIKey is PGDLSJXNEBEOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-18(2,3)15-9-14(16(25-15)17(23)24-4)21-12-5-7-13(8-6-12)22-11-19-10-20-22/h9-13,21H,5-8H2,1-4H3.
What are the key properties of methyl 5-tert-butyl-3-[[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylate?
methyl 5-tert-butyl-3-[[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylate has a molecular weight of 362.50 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-3-[[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 66613192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).