(4S,5R)-4-(2-cyclopentyloxyphenyl)-6-methylidene-N-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide

C24H27N3O2S — CID 2213817

IUPAC(4S,5R)-4-(2-cyclopentyloxyphenyl)-6-methylidene-N-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=S)N[C@H](c2ccccc2OC2CCCC2)[C@H]1C(=O)Nc1cccc(C)c1
InChIInChI=1S/C24H27N3O2S/c1-15-8-7-9-17(14-15)26-23(28)21-16(2)25-24(30)27-22(21)19-12-5-6-13-20(19)29-18-10-3-4-11-18/h5-9,12-14,18,21-22H,2-4,10-11H2,1H3,(H,26,28)(H2,25,27,30)/t21-,22+/m0/s1
InChIKeyCJRQWGFYMWXILL-FCHUYYIVSA-N
MW421.57 g/mol
LogP4.60
Rot. Bonds5

About (4S,5R)-4-(2-cyclopentyloxyphenyl)-6-methylidene-N-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide

(4S,5R)-4-(2-cyclopentyloxyphenyl)-6-methylidene-N-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide (PubChem CID 2213817) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is (4S,5R)-4-(2-cyclopentyloxyphenyl)-6-methylidene-N-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(4S,5R)-4-(2-cyclopentyloxyphenyl)-6-methylidene-N-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide
PubChem CID2213817
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name(4S,5R)-4-(2-cyclopentyloxyphenyl)-6-methylidene-N-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=S)N[C@H](c2ccccc2OC2CCCC2)[C@H]1C(=O)Nc1cccc(C)c1
InChIInChI=1S/C24H27N3O2S/c1-15-8-7-9-17(14-15)26-23(28)21-16(2)25-24(30)27-22(21)19-12-5-6-13-20(19)29-18-10-3-4-11-18/h5-9,12-14,18,21-22H,2-4,10-11H2,1H3,(H,26,28)(H2,25,27,30)/t21-,22+/m0/s1
InChIKeyCJRQWGFYMWXILL-FCHUYYIVSA-N
XLogP4.60
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-4-(2-bromophenyl)-N-(3,5-dimethylphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2203148
(4R,5S)-4-[2-(difluoromethoxy)phenyl]-6-methylidene-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2416516
(4S,5R)-4-[2-(difluoromethoxy)phenyl]-6-methylidene-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2416513
[(4S,5R)-4-(2-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone
CID 2451559
4-(2-cyclopentyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid
CID 88585647
N-(2-cyclopentyloxyphenyl)-2-[(3-methylphenyl)carbamoylamino]acetamide
CID 55993011
(4S,5R)-N-benzyl-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2239108
(5R,6S)-N-(3-chloro-2-methylphenyl)-4-methylidene-6-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2295183
ethyl (2R)-2-[2-[(4S,5R)-5-[(2-chlorophenyl)carbamoyl]-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]phenoxy]propanoate
CID 2240707
4-N-(3,5-dimethylphenyl)-1-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150418
(2S,4R)-N-(3-chlorophenyl)-2-(2-cyclohexyloxy-5-methylphenyl)-4-(3-fluorophenyl)-6-oxopiperidine-3-carboxamide
CID 143820122
(1R,9R,10R,17S)-N-(3-methylphenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide
CID 124581055

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(2-cyclopentyloxyphenyl)-6-methylidene-N-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The IUPAC name of (4S,5R)-4-(2-cyclopentyloxyphenyl)-6-methylidene-N-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide (CID 2213817) is (4S,5R)-4-(2-cyclopentyloxyphenyl)-6-methylidene-N-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (4S,5R)-4-(2-cyclopentyloxyphenyl)-6-methylidene-N-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The canonical SMILES for (4S,5R)-4-(2-cyclopentyloxyphenyl)-6-methylidene-N-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide is C=C1NC(=S)N[C@H](c2ccccc2OC2CCCC2)[C@H]1C(=O)Nc1cccc(C)c1.
What is the InChIKey of (4S,5R)-4-(2-cyclopentyloxyphenyl)-6-methylidene-N-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The InChIKey is CJRQWGFYMWXILL-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-15-8-7-9-17(14-15)26-23(28)21-16(2)25-24(30)27-22(21)19-12-5-6-13-20(19)29-18-10-3-4-11-18/h5-9,12-14,18,21-22H,2-4,10-11H2,1H3,(H,26,28)(H2,25,27,30)/t21-,22+/m0/s1.
What are the key properties of (4S,5R)-4-(2-cyclopentyloxyphenyl)-6-methylidene-N-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide?
(4S,5R)-4-(2-cyclopentyloxyphenyl)-6-methylidene-N-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide has a molecular weight of 421.57 g/mol, XLogP of 4.60, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(2-cyclopentyloxyphenyl)-6-methylidene-N-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 2213817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).