(3S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide

C27H36N4O4S — CID 134279748

About (3S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide

(3S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide (PubChem CID 134279748) has the molecular formula C27H36N4O4S and a molecular weight of 512.68 g/mol. Its IUPAC name is (3S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
• PubChem CID: 134279748
• Molecular Formula: C27H36N4O4S
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.25
• IUPAC Name: (3S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
• SMILES: O=C(NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2)[C@H]1CCN(c2nc3c(s2)CCCC3)C1
• InChI: InChI=1S/C27H36N4O4S/c32-25(18-7-8-22-23(15-18)35-14-13-34-22)21(17-30-10-3-4-11-30)28-26(33)19-9-12-31(16-19)27-29-20-5-1-2-6-24(20)36-27/h7-8,15,19,21,25,32H,1-6,9-14,16-17H2,(H,28,33)/t19-,21?,25?/m0/s1
• InChIKey: WXTAIFFUITYHJK-LGQZFRORSA-N
• XLogP: 2.93
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide (CID 134279748) is (3S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide is O=C(NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2)[C@H]1CCN(c2nc3c(s2)CCCC3)C1.

What is the InChIKey of (3S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide?

The InChIKey is WXTAIFFUITYHJK-LGQZFRORSA-N. The full InChI is InChI=1S/C27H36N4O4S/c32-25(18-7-8-22-23(15-18)35-14-13-34-22)21(17-30-10-3-4-11-30)28-26(33)19-9-12-31(16-19)27-29-20-5-1-2-6-24(20)36-27/h7-8,15,19,21,25,32H,1-6,9-14,16-17H2,(H,28,33)/t19-,21?,25?/m0/s1.

What are the key properties of (3S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide?

(3S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 512.68 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 134279748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).