(2S)-3-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]propanamide

C26H29N5O5S — CID 135451046

IUPAC(2S)-3-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]propanamide
SMILESCC[C@H](NC(=O)[C@H](CC1CCCCC1)/N=C1\NS(=O)(=O)c2ccccc21)C(=O)c1nc2ncccc2o1
InChIInChI=1S/C26H29N5O5S/c1-2-18(22(32)26-30-24-20(36-26)12-8-14-27-24)29-25(33)19(15-16-9-4-3-5-10-16)28-23-17-11-6-7-13-21(17)37(34,35)31-23/h6-8,11-14,16,18-19H,2-5,9-10,15H2,1H3,(H,28,31)(H,29,33)/t18-,19-/m0/s1
InChIKeyVVOIWDDCDJOSDH-OALUTQOASA-N
MW523.62 g/mol
LogP3.38
Rot. Bonds8

About (2S)-3-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]propanamide

(2S)-3-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]propanamide (PubChem CID 135451046) has the molecular formula C26H29N5O5S and a molecular weight of 523.62 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]propanamide
PubChem CID135451046
Molecular FormulaC26H29N5O5S
Molecular Weight523.62 g/mol
Exact Mass523.19
IUPAC Name(2S)-3-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]propanamide
SMILESCC[C@H](NC(=O)[C@H](CC1CCCCC1)/N=C1\NS(=O)(=O)c2ccccc21)C(=O)c1nc2ncccc2o1
InChIInChI=1S/C26H29N5O5S/c1-2-18(22(32)26-30-24-20(36-26)12-8-14-27-24)29-25(33)19(15-16-9-4-3-5-10-16)28-23-17-11-6-7-13-21(17)37(34,35)31-23/h6-8,11-14,16,18-19H,2-5,9-10,15H2,1H3,(H,28,31)(H,29,33)/t18-,19-/m0/s1
InChIKeyVVOIWDDCDJOSDH-OALUTQOASA-N
XLogP3.38
TPSA143.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-3-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]propanamide 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 (2S)-3-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]propanamide?
The IUPAC name of (2S)-3-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]propanamide (CID 135451046) is (2S)-3-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]propanamide.
What is the SMILES notation for (2S)-3-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]propanamide?
The canonical SMILES for (2S)-3-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]propanamide is CC[C@H](NC(=O)[C@H](CC1CCCCC1)/N=C1\NS(=O)(=O)c2ccccc21)C(=O)c1nc2ncccc2o1.
What is the InChIKey of (2S)-3-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]propanamide?
The InChIKey is VVOIWDDCDJOSDH-OALUTQOASA-N. The full InChI is InChI=1S/C26H29N5O5S/c1-2-18(22(32)26-30-24-20(36-26)12-8-14-27-24)29-25(33)19(15-16-9-4-3-5-10-16)28-23-17-11-6-7-13-21(17)37(34,35)31-23/h6-8,11-14,16,18-19H,2-5,9-10,15H2,1H3,(H,28,31)(H,29,33)/t18-,19-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]propanamide?
(2S)-3-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]propanamide has a molecular weight of 523.62 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2S)-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 135451046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).