N-(2-methylcyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

C16H21N5OS — CID 2950345

IUPACN-(2-methylcyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESCC1CCCCC1NC(=O)CSc1nnnn1-c1ccccc1
InChIInChI=1S/C16H21N5OS/c1-12-7-5-6-10-14(12)17-15(22)11-23-16-18-19-20-21(16)13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11H2,1H3,(H,17,22)
InChIKeyMYRABIVMHBVLQI-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.45
Rot. Bonds5

About N-(2-methylcyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

N-(2-methylcyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (PubChem CID 2950345) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is N-(2-methylcyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-methylcyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
PubChem CID2950345
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC NameN-(2-methylcyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESCC1CCCCC1NC(=O)CSc1nnnn1-c1ccccc1
InChIInChI=1S/C16H21N5OS/c1-12-7-5-6-10-14(12)17-15(22)11-23-16-18-19-20-21(16)13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11H2,1H3,(H,17,22)
InChIKeyMYRABIVMHBVLQI-UHFFFAOYSA-N
XLogP2.45
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylcyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(2-methylcyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (CID 2950345) is N-(2-methylcyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-methylcyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(2-methylcyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is CC1CCCCC1NC(=O)CSc1nnnn1-c1ccccc1.
What is the InChIKey of N-(2-methylcyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is MYRABIVMHBVLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-12-7-5-6-10-14(12)17-15(22)11-23-16-18-19-20-21(16)13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11H2,1H3,(H,17,22).
What are the key properties of N-(2-methylcyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
N-(2-methylcyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 331.44 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylcyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 2950345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).