(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(cyclohexen-1-yl)ethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide

C23H25N3O4S — CID 40946309

About (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(cyclohexen-1-yl)ethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide

(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(cyclohexen-1-yl)ethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide (PubChem CID 40946309) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(cyclohexen-1-yl)ethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(cyclohexen-1-yl)ethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
• PubChem CID: 40946309
• Molecular Formula: C23H25N3O4S
• Molecular Weight: 439.54 g/mol
• Exact Mass: 439.16
• IUPAC Name: (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(cyclohexen-1-yl)ethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
• SMILES: O=C(Nc1nc2c(s1)CC[C@H]2C(=O)NCCC1=CCCCC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H25N3O4S/c27-21(15-6-8-17-18(12-15)30-13-29-17)26-23-25-20-16(7-9-19(20)31-23)22(28)24-11-10-14-4-2-1-3-5-14/h4,6,8,12,16H,1-3,5,7,9-11,13H2,(H,24,28)(H,25,26,27)/t16-/m1/s1
• InChIKey: JOMVVWYUWOYDAA-MRXNPFEDSA-N
• XLogP: 4.16
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.54
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(cyclohexen-1-yl)ethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?

The IUPAC name of (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(cyclohexen-1-yl)ethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide (CID 40946309) is (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(cyclohexen-1-yl)ethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide.

What is the SMILES notation for (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(cyclohexen-1-yl)ethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?

The canonical SMILES for (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(cyclohexen-1-yl)ethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide is O=C(Nc1nc2c(s1)CC[C@H]2C(=O)NCCC1=CCCCC1)c1ccc2c(c1)OCO2.

What is the InChIKey of (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(cyclohexen-1-yl)ethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?

The InChIKey is JOMVVWYUWOYDAA-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25N3O4S/c27-21(15-6-8-17-18(12-15)30-13-29-17)26-23-25-20-16(7-9-19(20)31-23)22(28)24-11-10-14-4-2-1-3-5-14/h4,6,8,12,16H,1-3,5,7,9-11,13H2,(H,24,28)(H,25,26,27)/t16-/m1/s1.

What are the key properties of (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(cyclohexen-1-yl)ethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?

(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(cyclohexen-1-yl)ethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(cyclohexen-1-yl)ethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide is sourced from PubChem (CID 40946309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).