[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[(1S,2R)-2-(2-methylphenyl)cyclopropyl]methanone

C20H26N4OS — CID 99696159

IUPAC[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[(1S,2R)-2-(2-methylphenyl)cyclopropyl]methanone
SMILESCCn1c(C2CCN(C(=O)[C@H]3C[C@H]3c3ccccc3C)CC2)n[nH]c1=S
InChIInChI=1S/C20H26N4OS/c1-3-24-18(21-22-20(24)26)14-8-10-23(11-9-14)19(25)17-12-16(17)15-7-5-4-6-13(15)2/h4-7,14,16-17H,3,8-12H2,1-2H3,(H,22,26)/t16-,17-/m0/s1
InChIKeyFXMKFZJXAMYKFU-IRXDYDNUSA-N
MW370.52 g/mol
LogP3.78
Rot. Bonds4

About [4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[(1S,2R)-2-(2-methylphenyl)cyclopropyl]methanone

[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[(1S,2R)-2-(2-methylphenyl)cyclopropyl]methanone (PubChem CID 99696159) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is [4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[(1S,2R)-2-(2-methylphenyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[(1S,2R)-2-(2-methylphenyl)cyclopropyl]methanone
PubChem CID99696159
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[(1S,2R)-2-(2-methylphenyl)cyclopropyl]methanone
SMILESCCn1c(C2CCN(C(=O)[C@H]3C[C@H]3c3ccccc3C)CC2)n[nH]c1=S
InChIInChI=1S/C20H26N4OS/c1-3-24-18(21-22-20(24)26)14-8-10-23(11-9-14)19(25)17-12-16(17)15-7-5-4-6-13(15)2/h4-7,14,16-17H,3,8-12H2,1-2H3,(H,22,26)/t16-,17-/m0/s1
InChIKeyFXMKFZJXAMYKFU-IRXDYDNUSA-N
XLogP3.78
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(ethylaminomethyl)piperidin-1-yl]-[2-(2-methylphenyl)cyclopropyl]methanone
CID 119647354
1-[2-(2-methylphenyl)cyclopropanecarbonyl]piperidine-4-carboxamide
CID 119137675
[4-(cyclopropylmethylamino)piperidin-1-yl]-[2-(2-methylphenyl)cyclopropyl]methanone
CID 119624499
[(3R)-1-[(1S,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 100857908
1,4-diazepan-1-yl-[2-(2-methylphenyl)cyclopropyl]methanone
CID 119417577
[(3R)-3-aminopyrrolidin-1-yl]-[2-(2-methylphenyl)cyclopropyl]methanone;hydrochloride
CID 119412430
[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[(1R,2S)-2-(2-methylphenyl)cyclopropyl]methanone
CID 97216074
4-ethyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione
CID 115389624
[2-(2-methylphenyl)cyclopropyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 71930075
1-[2-(2-methylphenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 84588684
4-hydroxy-1-[2-(2-methylphenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 119251554
[(1R,2R)-2-(2-methylphenyl)cyclopropyl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124697762

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[(1S,2R)-2-(2-methylphenyl)cyclopropyl]methanone?
The IUPAC name of [4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[(1S,2R)-2-(2-methylphenyl)cyclopropyl]methanone (CID 99696159) is [4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[(1S,2R)-2-(2-methylphenyl)cyclopropyl]methanone.
What is the SMILES notation for [4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[(1S,2R)-2-(2-methylphenyl)cyclopropyl]methanone?
The canonical SMILES for [4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[(1S,2R)-2-(2-methylphenyl)cyclopropyl]methanone is CCn1c(C2CCN(C(=O)[C@H]3C[C@H]3c3ccccc3C)CC2)n[nH]c1=S.
What is the InChIKey of [4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[(1S,2R)-2-(2-methylphenyl)cyclopropyl]methanone?
The InChIKey is FXMKFZJXAMYKFU-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-3-24-18(21-22-20(24)26)14-8-10-23(11-9-14)19(25)17-12-16(17)15-7-5-4-6-13(15)2/h4-7,14,16-17H,3,8-12H2,1-2H3,(H,22,26)/t16-,17-/m0/s1.
What are the key properties of [4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[(1S,2R)-2-(2-methylphenyl)cyclopropyl]methanone?
[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[(1S,2R)-2-(2-methylphenyl)cyclopropyl]methanone has a molecular weight of 370.52 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[(1S,2R)-2-(2-methylphenyl)cyclopropyl]methanone is sourced from PubChem (CID 99696159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).