N-cyclohexyl-2-[2-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]sulfanyl-N-methylacetamide

C17H27N5O3S — CID 136553878

IUPACN-cyclohexyl-2-[2-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]sulfanyl-N-methylacetamide
SMILESCN(C(=O)CSCC(=O)N1CCn2nnc(CO)c2C1)C1CCCCC1
InChIInChI=1S/C17H27N5O3S/c1-20(13-5-3-2-4-6-13)16(24)11-26-12-17(25)21-7-8-22-15(9-21)14(10-23)18-19-22/h13,23H,2-12H2,1H3
InChIKeyFTMWDQIDUXGPTD-UHFFFAOYSA-N
MW381.50 g/mol
LogP0.64
Rot. Bonds6

About N-cyclohexyl-2-[2-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]sulfanyl-N-methylacetamide

N-cyclohexyl-2-[2-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]sulfanyl-N-methylacetamide (PubChem CID 136553878) has the molecular formula C17H27N5O3S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-cyclohexyl-2-[2-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[2-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]sulfanyl-N-methylacetamide
PubChem CID136553878
Molecular FormulaC17H27N5O3S
Molecular Weight381.50 g/mol
Exact Mass381.18
IUPAC NameN-cyclohexyl-2-[2-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]sulfanyl-N-methylacetamide
SMILESCN(C(=O)CSCC(=O)N1CCn2nnc(CO)c2C1)C1CCCCC1
InChIInChI=1S/C17H27N5O3S/c1-20(13-5-3-2-4-6-13)16(24)11-26-12-17(25)21-7-8-22-15(9-21)14(10-23)18-19-22/h13,23H,2-12H2,1H3
InChIKeyFTMWDQIDUXGPTD-UHFFFAOYSA-N
XLogP0.64
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[2-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]sulfanyl-N-methylacetamide?
The IUPAC name of N-cyclohexyl-2-[2-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]sulfanyl-N-methylacetamide (CID 136553878) is N-cyclohexyl-2-[2-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]sulfanyl-N-methylacetamide.
What is the SMILES notation for N-cyclohexyl-2-[2-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]sulfanyl-N-methylacetamide?
The canonical SMILES for N-cyclohexyl-2-[2-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]sulfanyl-N-methylacetamide is CN(C(=O)CSCC(=O)N1CCn2nnc(CO)c2C1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[2-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]sulfanyl-N-methylacetamide?
The InChIKey is FTMWDQIDUXGPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3S/c1-20(13-5-3-2-4-6-13)16(24)11-26-12-17(25)21-7-8-22-15(9-21)14(10-23)18-19-22/h13,23H,2-12H2,1H3.
What are the key properties of N-cyclohexyl-2-[2-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]sulfanyl-N-methylacetamide?
N-cyclohexyl-2-[2-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]sulfanyl-N-methylacetamide has a molecular weight of 381.50 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[2-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 136553878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).