N-[2-(3-methylphenoxy)ethyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide

C20H27NO2S2 — CID 18115632

IUPACN-[2-(3-methylphenoxy)ethyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide
SMILESCc1cccc(OCCNC(=O)C2CC3CCC(C2)C32SCCS2)c1
InChIInChI=1S/C20H27NO2S2/c1-14-3-2-4-18(11-14)23-8-7-21-19(22)15-12-16-5-6-17(13-15)20(16)24-9-10-25-20/h2-4,11,15-17H,5-10,12-13H2,1H3,(H,21,22)
InChIKeyQOIZMLOLWDCCHE-UHFFFAOYSA-N
MW377.58 g/mol
LogP4.10
Rot. Bonds5

About N-[2-(3-methylphenoxy)ethyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide

N-[2-(3-methylphenoxy)ethyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide (PubChem CID 18115632) has the molecular formula C20H27NO2S2 and a molecular weight of 377.58 g/mol. Its IUPAC name is N-[2-(3-methylphenoxy)ethyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methylphenoxy)ethyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide
PubChem CID18115632
Molecular FormulaC20H27NO2S2
Molecular Weight377.58 g/mol
Exact Mass377.15
IUPAC NameN-[2-(3-methylphenoxy)ethyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide
SMILESCc1cccc(OCCNC(=O)C2CC3CCC(C2)C32SCCS2)c1
InChIInChI=1S/C20H27NO2S2/c1-14-3-2-4-18(11-14)23-8-7-21-19(22)15-12-16-5-6-17(13-15)20(16)24-9-10-25-20/h2-4,11,15-17H,5-10,12-13H2,1H3,(H,21,22)
InChIKeyQOIZMLOLWDCCHE-UHFFFAOYSA-N
XLogP4.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.58
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-(3-methylphenoxy)propylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 46438274
N-[2-[[2-(3-methylphenoxy)acetyl]amino]ethyl]cyclopropanecarboxamide
CID 47102238
2-amino-N-[2-(3-methylphenoxy)ethyl]cyclopentane-1-carboxamide
CID 64824425
(2R)-N-[2-(3-methylphenoxy)ethyl]-5-oxopyrrolidine-2-carboxamide
CID 95159054
N-[2-[[ethylamino-[2-(3-methylphenoxy)ethylamino]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111366809
1-cycloheptyl-3-[2-(3-methylphenoxy)ethyl]urea
CID 38159345
N-[2-(3-methylphenoxy)ethyl]-3-piperidin-4-ylpropanamide
CID 62211308
N-[2-(3-methylphenoxy)ethyl]-2-(3-methylphenyl)acetamide
CID 113099136
1-(4-methylbenzoyl)-N-[2-(3-methylphenoxy)ethyl]piperidine-3-carboxamide
CID 46422462
N-[2-(3-aminophenoxy)ethyl]cyclopropanecarboxamide
CID 39244343
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
N'-[4-(3-methylphenoxy)butanoyl]cyclopropanecarbohydrazide
CID 26798980

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylphenoxy)ethyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide?
The IUPAC name of N-[2-(3-methylphenoxy)ethyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide (CID 18115632) is N-[2-(3-methylphenoxy)ethyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide.
What is the SMILES notation for N-[2-(3-methylphenoxy)ethyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide?
The canonical SMILES for N-[2-(3-methylphenoxy)ethyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide is Cc1cccc(OCCNC(=O)C2CC3CCC(C2)C32SCCS2)c1.
What is the InChIKey of N-[2-(3-methylphenoxy)ethyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide?
The InChIKey is QOIZMLOLWDCCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2S2/c1-14-3-2-4-18(11-14)23-8-7-21-19(22)15-12-16-5-6-17(13-15)20(16)24-9-10-25-20/h2-4,11,15-17H,5-10,12-13H2,1H3,(H,21,22).
What are the key properties of N-[2-(3-methylphenoxy)ethyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide?
N-[2-(3-methylphenoxy)ethyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide has a molecular weight of 377.58 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenoxy)ethyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide is sourced from PubChem (CID 18115632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).