(4S)-10-methyl-4-propan-2-yl-5-(2-thiophen-2-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one

C23H30N2O3S — CID 133069971

IUPAC(4S)-10-methyl-4-propan-2-yl-5-(2-thiophen-2-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
SMILESCC(C)[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)Cc1cccs1
InChIInChI=1S/C23H30N2O3S/c1-17(2)20-16-28-21-11-5-4-10-19(21)23(27)24(3)12-6-7-13-25(20)22(26)15-18-9-8-14-29-18/h4-5,8-11,14,17,20H,6-7,12-13,15-16H2,1-3H3/t20-/m1/s1
InChIKeySSGJDYAVDMRTSG-HXUWFJFHSA-N
MW414.57 g/mol
LogP4.09
Rot. Bonds3

About (4S)-10-methyl-4-propan-2-yl-5-(2-thiophen-2-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one

(4S)-10-methyl-4-propan-2-yl-5-(2-thiophen-2-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one (PubChem CID 133069971) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is (4S)-10-methyl-4-propan-2-yl-5-(2-thiophen-2-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one.

Molecular Properties

Compound Name(4S)-10-methyl-4-propan-2-yl-5-(2-thiophen-2-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
PubChem CID133069971
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name(4S)-10-methyl-4-propan-2-yl-5-(2-thiophen-2-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
SMILESCC(C)[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)Cc1cccs1
InChIInChI=1S/C23H30N2O3S/c1-17(2)20-16-28-21-11-5-4-10-19(21)23(27)24(3)12-6-7-13-25(20)22(26)15-18-9-8-14-29-18/h4-5,8-11,14,17,20H,6-7,12-13,15-16H2,1-3H3/t20-/m1/s1
InChIKeySSGJDYAVDMRTSG-HXUWFJFHSA-N
XLogP4.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S)-10-methyl-4-propan-2-yl-5-(2-thiophen-2-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-4-benzyl-12-methyl-5-(2-thiophen-2-ylacetyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133069787
(4S)-5-(3-chlorobenzoyl)-10-methyl-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133069756
(4S)-5-(2-chloropyridine-3-carbonyl)-10-methyl-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133069627
(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)-5-(2-cyclopropylacetyl)-12-ethyl-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133078208
(4S)-5-(cyclopentanecarbonyl)-12-methyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133078380
(4S)-10-ethyl-5-(4-methylbenzoyl)-4-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133070123
(4S)-5-[2-(4-chlorophenoxy)acetyl]-10-methyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133077825
(4S)-5-(1,3-benzodioxole-5-carbonyl)-12-ethyl-4-propan-2-yl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133077856
(4S)-11-ethyl-5-(1-methylimidazole-4-carbonyl)-4-propan-2-yl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133078936
(4S)-5-(2-methoxybenzoyl)-10-methyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 155990915
(4S)-4-benzyl-5-(3-cyclopentylpropanoyl)-12-methyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133079705

Frequently Asked Questions

What is the IUPAC name of (4S)-10-methyl-4-propan-2-yl-5-(2-thiophen-2-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?
The IUPAC name of (4S)-10-methyl-4-propan-2-yl-5-(2-thiophen-2-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one (CID 133069971) is (4S)-10-methyl-4-propan-2-yl-5-(2-thiophen-2-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one.
What is the SMILES notation for (4S)-10-methyl-4-propan-2-yl-5-(2-thiophen-2-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?
The canonical SMILES for (4S)-10-methyl-4-propan-2-yl-5-(2-thiophen-2-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one is CC(C)[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)Cc1cccs1.
What is the InChIKey of (4S)-10-methyl-4-propan-2-yl-5-(2-thiophen-2-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?
The InChIKey is SSGJDYAVDMRTSG-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-17(2)20-16-28-21-11-5-4-10-19(21)23(27)24(3)12-6-7-13-25(20)22(26)15-18-9-8-14-29-18/h4-5,8-11,14,17,20H,6-7,12-13,15-16H2,1-3H3/t20-/m1/s1.
What are the key properties of (4S)-10-methyl-4-propan-2-yl-5-(2-thiophen-2-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?
(4S)-10-methyl-4-propan-2-yl-5-(2-thiophen-2-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one has a molecular weight of 414.57 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-10-methyl-4-propan-2-yl-5-(2-thiophen-2-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one is sourced from PubChem (CID 133069971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).