(4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one

C28H41N3O4S — CID 155994557

IUPAC(4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
SMILESCOCCN1CCCCCCN(C(=O)Cc2csc(C)n2)[C@@H](CC(C)C)COc2ccccc2C1=O
InChIInChI=1S/C28H41N3O4S/c1-21(2)17-24-19-35-26-12-8-7-11-25(26)28(33)30(15-16-34-4)13-9-5-6-10-14-31(24)27(32)18-23-20-36-22(3)29-23/h7-8,11-12,20-21,24H,5-6,9-10,13-19H2,1-4H3/t24-/m0/s1
InChIKeyFSHQSLCVEWKLTP-DEOSSOPVSA-N
MW515.72 g/mol
LogP4.98
Rot. Bonds7

About (4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one

(4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (PubChem CID 155994557) has the molecular formula C28H41N3O4S and a molecular weight of 515.72 g/mol. Its IUPAC name is (4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one.

Molecular Properties

Compound Name(4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
PubChem CID155994557
Molecular FormulaC28H41N3O4S
Molecular Weight515.72 g/mol
Exact Mass515.28
IUPAC Name(4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
SMILESCOCCN1CCCCCCN(C(=O)Cc2csc(C)n2)[C@@H](CC(C)C)COc2ccccc2C1=O
InChIInChI=1S/C28H41N3O4S/c1-21(2)17-24-19-35-26-12-8-7-11-25(26)28(33)30(15-16-34-4)13-9-5-6-10-14-31(24)27(32)18-23-20-36-22(3)29-23/h7-8,11-12,20-21,24H,5-6,9-10,13-19H2,1-4H3/t24-/m0/s1
InChIKeyFSHQSLCVEWKLTP-DEOSSOPVSA-N
XLogP4.98
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.72
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one with MolForge

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Related Compounds

(4S)-5-[2-(4-ethoxyphenyl)acetyl]-11-(2-methoxyethyl)-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133079318
(4S)-12-(2-methoxyethyl)-5-[2-(2-methoxyphenoxy)acetyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133078058
(4S)-5-[3-(1H-indol-3-yl)propanoyl]-12-(2-methoxyethyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133079400
(4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[3-(2,3,4-trimethoxyphenyl)propanoyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 155994564
(4S)-10-(2-methoxyethyl)-4-(2-methylpropyl)-5-(5-methylpyrazine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 155994573
(4S)-10-(2-methoxyethyl)-4-(2-methylpropyl)-5-(pyrazine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133079576
(4S)-10-(2-methoxyethyl)-4-(2-methylpropyl)-5-(1-methyltriazole-4-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 155994567
(4S)-5-[3-(3,4-dimethoxyphenyl)propanoyl]-10-(2-methoxyethyl)-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133079496
(4S)-11-ethyl-5-[2-(4-methylphenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133078246
(4S)-11-methyl-5-(3-methylbutanoyl)-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133077831
(4S)-12-ethyl-5-[2-(2-fluorophenyl)acetyl]-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 155994423
(4S)-4-benzyl-12-(2-methoxyethyl)-5-(3-methoxypropanoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133079346

Frequently Asked Questions

What is the IUPAC name of (4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
The IUPAC name of (4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (CID 155994557) is (4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one.
What is the SMILES notation for (4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
The canonical SMILES for (4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is COCCN1CCCCCCN(C(=O)Cc2csc(C)n2)[C@@H](CC(C)C)COc2ccccc2C1=O.
What is the InChIKey of (4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
The InChIKey is FSHQSLCVEWKLTP-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H41N3O4S/c1-21(2)17-24-19-35-26-12-8-7-11-25(26)28(33)30(15-16-34-4)13-9-5-6-10-14-31(24)27(32)18-23-20-36-22(3)29-23/h7-8,11-12,20-21,24H,5-6,9-10,13-19H2,1-4H3/t24-/m0/s1.
What are the key properties of (4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?
(4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one has a molecular weight of 515.72 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-12-(2-methoxyethyl)-4-(2-methylpropyl)-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is sourced from PubChem (CID 155994557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).