N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

C20H27N5O3S — CID 1092745

IUPACN-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)NC3CCCCC3)n2C)cc1
InChIInChI=1S/C20H27N5O3S/c1-25-17(12-21-19(27)14-8-10-16(28-2)11-9-14)23-24-20(25)29-13-18(26)22-15-6-4-3-5-7-15/h8-11,15H,3-7,12-13H2,1-2H3,(H,21,27)(H,22,26)
InChIKeyBAXJLAKRDJWIQB-UHFFFAOYSA-N
MW417.54 g/mol
LogP2.29
Rot. Bonds8

About N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (PubChem CID 1092745) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
PubChem CID1092745
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC NameN-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)NC3CCCCC3)n2C)cc1
InChIInChI=1S/C20H27N5O3S/c1-25-17(12-21-19(27)14-8-10-16(28-2)11-9-14)23-24-20(25)29-13-18(26)22-15-6-4-3-5-7-15/h8-11,15H,3-7,12-13H2,1-2H3,(H,21,27)(H,22,26)
InChIKeyBAXJLAKRDJWIQB-UHFFFAOYSA-N
XLogP2.29
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The IUPAC name of N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (CID 1092745) is N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NCc2nnc(SCC(=O)NC3CCCCC3)n2C)cc1.
What is the InChIKey of N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The InChIKey is BAXJLAKRDJWIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-25-17(12-21-19(27)14-8-10-16(28-2)11-9-14)23-24-20(25)29-13-18(26)22-15-6-4-3-5-7-15/h8-11,15H,3-7,12-13H2,1-2H3,(H,21,27)(H,22,26).
What are the key properties of N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide has a molecular weight of 417.54 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 1092745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).