cis-(1R,2S)-1-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-N-prop-2-enylcyclohexane-1,2-dicarboxamide

C15H24N6O2S — CID 133118239

IUPACcis-(1R,2S)-1-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-N-prop-2-enylcyclohexane-1,2-dicarboxamide
SMILESC=CCNC(=O)[C@H]1CCCC[C@H]1C(=O)NCCSc1nnnn1C
InChIInChI=1S/C15H24N6O2S/c1-3-8-16-13(22)11-6-4-5-7-12(11)14(23)17-9-10-24-15-18-19-20-21(15)2/h3,11-12H,1,4-10H2,2H3,(H,16,22)(H,17,23)/t11-,12+/m0/s1
InChIKeyGYKWMTDZENFTNQ-NWDGAFQWSA-N
MW352.46 g/mol
LogP0.53
Rot. Bonds8

About cis-(1R,2S)-1-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-N-prop-2-enylcyclohexane-1,2-dicarboxamide

cis-(1R,2S)-1-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-N-prop-2-enylcyclohexane-1,2-dicarboxamide (PubChem CID 133118239) has the molecular formula C15H24N6O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is cis-(1R,2S)-1-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-N-prop-2-enylcyclohexane-1,2-dicarboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-1-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-N-prop-2-enylcyclohexane-1,2-dicarboxamide
PubChem CID133118239
Molecular FormulaC15H24N6O2S
Molecular Weight352.46 g/mol
Exact Mass352.17
IUPAC Namecis-(1R,2S)-1-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-N-prop-2-enylcyclohexane-1,2-dicarboxamide
SMILESC=CCNC(=O)[C@H]1CCCC[C@H]1C(=O)NCCSc1nnnn1C
InChIInChI=1S/C15H24N6O2S/c1-3-8-16-13(22)11-6-4-5-7-12(11)14(23)17-9-10-24-15-18-19-20-21(15)2/h3,11-12H,1,4-10H2,2H3,(H,16,22)(H,17,23)/t11-,12+/m0/s1
InChIKeyGYKWMTDZENFTNQ-NWDGAFQWSA-N
XLogP0.53
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-1-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-N-prop-2-enylcyclohexane-1,2-dicarboxamide?
The IUPAC name of cis-(1R,2S)-1-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-N-prop-2-enylcyclohexane-1,2-dicarboxamide (CID 133118239) is cis-(1R,2S)-1-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-N-prop-2-enylcyclohexane-1,2-dicarboxamide.
What is the SMILES notation for cis-(1R,2S)-1-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-N-prop-2-enylcyclohexane-1,2-dicarboxamide?
The canonical SMILES for cis-(1R,2S)-1-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-N-prop-2-enylcyclohexane-1,2-dicarboxamide is C=CCNC(=O)[C@H]1CCCC[C@H]1C(=O)NCCSc1nnnn1C.
What is the InChIKey of cis-(1R,2S)-1-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-N-prop-2-enylcyclohexane-1,2-dicarboxamide?
The InChIKey is GYKWMTDZENFTNQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H24N6O2S/c1-3-8-16-13(22)11-6-4-5-7-12(11)14(23)17-9-10-24-15-18-19-20-21(15)2/h3,11-12H,1,4-10H2,2H3,(H,16,22)(H,17,23)/t11-,12+/m0/s1.
What are the key properties of cis-(1R,2S)-1-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-N-prop-2-enylcyclohexane-1,2-dicarboxamide?
cis-(1R,2S)-1-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-N-prop-2-enylcyclohexane-1,2-dicarboxamide has a molecular weight of 352.46 g/mol, XLogP of 0.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-1-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-2-N-prop-2-enylcyclohexane-1,2-dicarboxamide is sourced from PubChem (CID 133118239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).