[(1S,2S)-2-cyclohexylcyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

C18H28N4OS — CID 99577107

IUPAC[(1S,2S)-2-cyclohexylcyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCn1c(C2CCN(C(=O)[C@H]3C[C@H]3C3CCCCC3)CC2)n[nH]c1=S
InChIInChI=1S/C18H28N4OS/c1-21-16(19-20-18(21)24)13-7-9-22(10-8-13)17(23)15-11-14(15)12-5-3-2-4-6-12/h12-15H,2-11H2,1H3,(H,20,24)/t14-,15-/m0/s1
InChIKeyWNWQVIIYXWCDFU-GJZGRUSLSA-N
MW348.52 g/mol
LogP3.40
Rot. Bonds3

About [(1S,2S)-2-cyclohexylcyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

[(1S,2S)-2-cyclohexylcyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 99577107) has the molecular formula C18H28N4OS and a molecular weight of 348.52 g/mol. Its IUPAC name is [(1S,2S)-2-cyclohexylcyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,2S)-2-cyclohexylcyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
PubChem CID99577107
Molecular FormulaC18H28N4OS
Molecular Weight348.52 g/mol
Exact Mass348.20
IUPAC Name[(1S,2S)-2-cyclohexylcyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCn1c(C2CCN(C(=O)[C@H]3C[C@H]3C3CCCCC3)CC2)n[nH]c1=S
InChIInChI=1S/C18H28N4OS/c1-21-16(19-20-18(21)24)13-7-9-22(10-8-13)17(23)15-11-14(15)12-5-3-2-4-6-12/h12-15H,2-11H2,1H3,(H,20,24)/t14-,15-/m0/s1
InChIKeyWNWQVIIYXWCDFU-GJZGRUSLSA-N
XLogP3.40
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-cyclohexylcyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [(1S,2S)-2-cyclohexylcyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (CID 99577107) is [(1S,2S)-2-cyclohexylcyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(1S,2S)-2-cyclohexylcyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(1S,2S)-2-cyclohexylcyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is Cn1c(C2CCN(C(=O)[C@H]3C[C@H]3C3CCCCC3)CC2)n[nH]c1=S.
What is the InChIKey of [(1S,2S)-2-cyclohexylcyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is WNWQVIIYXWCDFU-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H28N4OS/c1-21-16(19-20-18(21)24)13-7-9-22(10-8-13)17(23)15-11-14(15)12-5-3-2-4-6-12/h12-15H,2-11H2,1H3,(H,20,24)/t14-,15-/m0/s1.
What are the key properties of [(1S,2S)-2-cyclohexylcyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
[(1S,2S)-2-cyclohexylcyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 348.52 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-cyclohexylcyclopropyl]-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 99577107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).