(4S,5R)-4-(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide

C24H26ClN3O4 — CID 2237094

IUPAC(4S,5R)-4-(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)N[C@H](c2cc(OC)c(OC3CCCC3)cc2Cl)[C@H]1C(=O)Nc1ccccc1
InChIInChI=1S/C24H26ClN3O4/c1-14-21(23(29)27-15-8-4-3-5-9-15)22(28-24(30)26-14)17-12-19(31-2)20(13-18(17)25)32-16-10-6-7-11-16/h3-5,8-9,12-13,16,21-22H,1,6-7,10-11H2,2H3,(H,27,29)(H2,26,28,30)/t21-,22+/m0/s1
InChIKeyHFOBTDPIKHTISS-FCHUYYIVSA-N
MW455.94 g/mol
LogP4.79
Rot. Bonds6

About (4S,5R)-4-(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide

(4S,5R)-4-(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide (PubChem CID 2237094) has the molecular formula C24H26ClN3O4 and a molecular weight of 455.94 g/mol. Its IUPAC name is (4S,5R)-4-(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name(4S,5R)-4-(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide
PubChem CID2237094
Molecular FormulaC24H26ClN3O4
Molecular Weight455.94 g/mol
Exact Mass455.16
IUPAC Name(4S,5R)-4-(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide
SMILESC=C1NC(=O)N[C@H](c2cc(OC)c(OC3CCCC3)cc2Cl)[C@H]1C(=O)Nc1ccccc1
InChIInChI=1S/C24H26ClN3O4/c1-14-21(23(29)27-15-8-4-3-5-9-15)22(28-24(30)26-14)17-12-19(31-2)20(13-18(17)25)32-16-10-6-7-11-16/h3-5,8-9,12-13,16,21-22H,1,6-7,10-11H2,2H3,(H,27,29)(H2,26,28,30)/t21-,22+/m0/s1
InChIKeyHFOBTDPIKHTISS-FCHUYYIVSA-N
XLogP4.79
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,5R)-4-(2-cyclopentyloxyphenyl)-6-methylidene-N-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2213817
methyl 2-[[(4S,5R)-4-(3-bromo-2-chloro-4-hydroxy-5-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carbonyl]amino]benzoate
CID 2240657
(4R,5S)-4-[3-(4-chlorophenoxy)phenyl]-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 2365905
(4S,5R)-4-(2,4-dimethoxyphenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2471978
(4R,5S)-4-(2,4-dichlorophenyl)-6-methylidene-N-(3-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2372008
(4S,5R)-4-(4-ethylphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 2429685
(4R,5S)-4-[4-(difluoromethoxy)phenyl]-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 2424674
(4R,5S)-4-(4-ethoxyphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 2301558
(5R,6S)-N-(4-bromophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2476460
(3R,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-N-phenylpyrrolidine-3-carboxamide
CID 122386187
(5S,6S)-N-(3,4-difluorophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2294678
6-methyl-2-oxo-N-phenyl-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3107278

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide?
The IUPAC name of (4S,5R)-4-(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide (CID 2237094) is (4S,5R)-4-(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide.
What is the SMILES notation for (4S,5R)-4-(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide?
The canonical SMILES for (4S,5R)-4-(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide is C=C1NC(=O)N[C@H](c2cc(OC)c(OC3CCCC3)cc2Cl)[C@H]1C(=O)Nc1ccccc1.
What is the InChIKey of (4S,5R)-4-(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide?
The InChIKey is HFOBTDPIKHTISS-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H26ClN3O4/c1-14-21(23(29)27-15-8-4-3-5-9-15)22(28-24(30)26-14)17-12-19(31-2)20(13-18(17)25)32-16-10-6-7-11-16/h3-5,8-9,12-13,16,21-22H,1,6-7,10-11H2,2H3,(H,27,29)(H2,26,28,30)/t21-,22+/m0/s1.
What are the key properties of (4S,5R)-4-(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide?
(4S,5R)-4-(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide has a molecular weight of 455.94 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-oxo-N-phenyl-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 2237094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).