(4R,5R)-4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide

C21H22N4O3S — CID 2236017

IUPAC(4R,5R)-4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=S)N[C@@H](c2ccccc2OCC(N)=O)[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C21H22N4O3S/c1-13-18(20(27)23-11-14-7-3-2-4-8-14)19(25-21(29)24-13)15-9-5-6-10-16(15)28-12-17(22)26/h2-10,18-19H,1,11-12H2,(H2,22,26)(H,23,27)(H2,24,25,29)/t18-,19-/m0/s1
InChIKeyZDJZPQJHXOTXCN-OALUTQOASA-N
MW410.50 g/mol
LogP1.52
Rot. Bonds7

About (4R,5R)-4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide

(4R,5R)-4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide (PubChem CID 2236017) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is (4R,5R)-4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(4R,5R)-4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
PubChem CID2236017
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name(4R,5R)-4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=S)N[C@@H](c2ccccc2OCC(N)=O)[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C21H22N4O3S/c1-13-18(20(27)23-11-14-7-3-2-4-8-14)19(25-21(29)24-13)15-9-5-6-10-16(15)28-12-17(22)26/h2-10,18-19H,1,11-12H2,(H2,22,26)(H,23,27)(H2,24,25,29)/t18-,19-/m0/s1
InChIKeyZDJZPQJHXOTXCN-OALUTQOASA-N
XLogP1.52
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S,6R)-N-benzyl-4-methylidene-2-oxo-6-(2-prop-2-enoxyphenyl)-1,3-diazinane-5-carboxamide
CID 2236408
(4R,5S)-N-benzyl-4-(3-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2226267
(4S,5R)-4-[2-(difluoromethoxy)phenyl]-6-methylidene-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2416513
(4S,5R)-N-benzyl-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2239108
[(4S,5R)-4-(2-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone
CID 2451559
ethyl (4R)-4-[2-[2-(benzylamino)-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1302522
ethyl (4S)-4-[2-[2-(benzylamino)-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1302520
2-[2-[(4R)-5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetate
CID 7462429
ethyl (2R)-2-[2-[(4S,5R)-5-[(2-chlorophenyl)carbamoyl]-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]phenoxy]propanoate
CID 2240707
(4S,5R)-4-(2-cyclopentyloxyphenyl)-6-methylidene-N-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2213817
(4R,5S)-4-(2-bromophenyl)-N-(3,5-dimethylphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2203148
(6R,7S)-N-benzyl-5-methylidene-7-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2036397

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The IUPAC name of (4R,5R)-4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide (CID 2236017) is (4R,5R)-4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (4R,5R)-4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The canonical SMILES for (4R,5R)-4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide is C=C1NC(=S)N[C@@H](c2ccccc2OCC(N)=O)[C@H]1C(=O)NCc1ccccc1.
What is the InChIKey of (4R,5R)-4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide?
The InChIKey is ZDJZPQJHXOTXCN-OALUTQOASA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-13-18(20(27)23-11-14-7-3-2-4-8-14)19(25-21(29)24-13)15-9-5-6-10-16(15)28-12-17(22)26/h2-10,18-19H,1,11-12H2,(H2,22,26)(H,23,27)(H2,24,25,29)/t18-,19-/m0/s1.
What are the key properties of (4R,5R)-4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide?
(4R,5R)-4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 1.52, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 2236017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).