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(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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(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
SMILESO=C(NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2)[C@H]1CCN(c2nc3c(s2)CCCC3)C1
InChIInChI=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
InChIKeyWXTAIFFUITYHJK-LGQZFRORSA-N
MW512.68 g/mol
LogP2.93
Rot. Bonds7

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 CID134279748
Molecular FormulaC27H36N4O4S
Molecular Weight512.68 g/mol
Exact Mass512.25
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
SMILESO=C(NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2)[C@H]1CCN(c2nc3c(s2)CCCC3)C1
InChIInChI=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
InChIKeyWXTAIFFUITYHJK-LGQZFRORSA-N
XLogP2.93
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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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).

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