N-[(1S,2Z)-2-[3-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]oxiran-2-yl]iminocyclopentyl]prop-2-enamide

C31H27N5O4S — CID 142369270

IUPACN-[(1S,2Z)-2-[3-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]oxiran-2-yl]iminocyclopentyl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCC/C1=N/C1OC1c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1C
InChIInChI=1S/C31H27N5O4S/c1-3-24(37)33-20-10-7-11-21(20)34-29-27(40-29)28-26-25-23(14-15-32-30(25)41-28)36(31(38)35-26)22-13-12-19(16-17(22)2)39-18-8-5-4-6-9-18/h3-6,8-9,12-16,20,27,29H,1,7,10-11H2,2H3,(H,33,37)(H,35,38)/b34-21-/t20-,27?,29?/m0/s1
InChIKeyDJLWEFNNNQKFSZ-WXXUBGMCSA-N
MW565.66 g/mol
LogP6.77
Rot. Bonds7

About N-[(1S,2Z)-2-[3-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]oxiran-2-yl]iminocyclopentyl]prop-2-enamide

N-[(1S,2Z)-2-[3-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]oxiran-2-yl]iminocyclopentyl]prop-2-enamide (PubChem CID 142369270) has the molecular formula C31H27N5O4S and a molecular weight of 565.66 g/mol. Its IUPAC name is N-[(1S,2Z)-2-[3-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]oxiran-2-yl]iminocyclopentyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1S,2Z)-2-[3-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]oxiran-2-yl]iminocyclopentyl]prop-2-enamide
PubChem CID142369270
Molecular FormulaC31H27N5O4S
Molecular Weight565.66 g/mol
Exact Mass565.18
IUPAC NameN-[(1S,2Z)-2-[3-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]oxiran-2-yl]iminocyclopentyl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCC/C1=N/C1OC1c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1C
InChIInChI=1S/C31H27N5O4S/c1-3-24(37)33-20-10-7-11-21(20)34-29-27(40-29)28-26-25-23(14-15-32-30(25)41-28)36(31(38)35-26)22-13-12-19(16-17(22)2)39-18-8-5-4-6-9-18/h3-6,8-9,12-16,20,27,29H,1,7,10-11H2,2H3,(H,33,37)(H,35,38)/b34-21-/t20-,27?,29?/m0/s1
InChIKeyDJLWEFNNNQKFSZ-WXXUBGMCSA-N
XLogP6.77
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.66
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[(1S,2Z)-2-[3-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]oxiran-2-yl]iminocyclopentyl]prop-2-enamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2Z)-2-[3-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]oxiran-2-yl]iminocyclopentyl]prop-2-enamide?
The IUPAC name of N-[(1S,2Z)-2-[3-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]oxiran-2-yl]iminocyclopentyl]prop-2-enamide (CID 142369270) is N-[(1S,2Z)-2-[3-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]oxiran-2-yl]iminocyclopentyl]prop-2-enamide.
What is the SMILES notation for N-[(1S,2Z)-2-[3-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]oxiran-2-yl]iminocyclopentyl]prop-2-enamide?
The canonical SMILES for N-[(1S,2Z)-2-[3-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]oxiran-2-yl]iminocyclopentyl]prop-2-enamide is C=CC(=O)N[C@H]1CCC/C1=N/C1OC1c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1C.
What is the InChIKey of N-[(1S,2Z)-2-[3-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]oxiran-2-yl]iminocyclopentyl]prop-2-enamide?
The InChIKey is DJLWEFNNNQKFSZ-WXXUBGMCSA-N. The full InChI is InChI=1S/C31H27N5O4S/c1-3-24(37)33-20-10-7-11-21(20)34-29-27(40-29)28-26-25-23(14-15-32-30(25)41-28)36(31(38)35-26)22-13-12-19(16-17(22)2)39-18-8-5-4-6-9-18/h3-6,8-9,12-16,20,27,29H,1,7,10-11H2,2H3,(H,33,37)(H,35,38)/b34-21-/t20-,27?,29?/m0/s1.
What are the key properties of N-[(1S,2Z)-2-[3-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]oxiran-2-yl]iminocyclopentyl]prop-2-enamide?
N-[(1S,2Z)-2-[3-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]oxiran-2-yl]iminocyclopentyl]prop-2-enamide has a molecular weight of 565.66 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2Z)-2-[3-[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]oxiran-2-yl]iminocyclopentyl]prop-2-enamide is sourced from PubChem (CID 142369270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).