N-benzyl-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C23H28N4OS2 — CID 4814088

IUPACN-benzyl-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)NCc1ccccc1
InChIInChI=1S/C23H28N4OS2/c1-17(22(28)24-16-18-9-4-2-5-10-18)30-23-26-25-21(15-20-13-8-14-29-20)27(23)19-11-6-3-7-12-19/h2,4-5,8-10,13-14,17,19H,3,6-7,11-12,15-16H2,1H3,(H,24,28)
InChIKeyHMZIZMUVFNNBPQ-UHFFFAOYSA-N
MW440.64 g/mol
LogP5.23
Rot. Bonds8

About N-benzyl-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-benzyl-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 4814088) has the molecular formula C23H28N4OS2 and a molecular weight of 440.64 g/mol. Its IUPAC name is N-benzyl-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID4814088
Molecular FormulaC23H28N4OS2
Molecular Weight440.64 g/mol
Exact Mass440.17
IUPAC NameN-benzyl-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)NCc1ccccc1
InChIInChI=1S/C23H28N4OS2/c1-17(22(28)24-16-18-9-4-2-5-10-18)30-23-26-25-21(15-20-13-8-14-29-20)27(23)19-11-6-3-7-12-19/h2,4-5,8-10,13-14,17,19H,3,6-7,11-12,15-16H2,1H3,(H,24,28)
InChIKeyHMZIZMUVFNNBPQ-UHFFFAOYSA-N
XLogP5.23
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.64
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-benzyl-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 4814088) is N-benzyl-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-benzyl-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-benzyl-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is HMZIZMUVFNNBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS2/c1-17(22(28)24-16-18-9-4-2-5-10-18)30-23-26-25-21(15-20-13-8-14-29-20)27(23)19-11-6-3-7-12-19/h2,4-5,8-10,13-14,17,19H,3,6-7,11-12,15-16H2,1H3,(H,24,28).
What are the key properties of N-benzyl-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-benzyl-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 440.64 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 4814088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).