6-[1-(cyclopropanecarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1,2-benzothiazole-3-carboxamide

C19H22N4O2S — CID 71198854

IUPAC6-[1-(cyclopropanecarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1,2-benzothiazole-3-carboxamide
SMILESNC(=O)c1nsc2cc(N3CC4CCCN(C(=O)C5CC5)C4C3)ccc12
InChIInChI=1S/C19H22N4O2S/c20-18(24)17-14-6-5-13(8-16(14)26-21-17)22-9-12-2-1-7-23(15(12)10-22)19(25)11-3-4-11/h5-6,8,11-12,15H,1-4,7,9-10H2,(H2,20,24)
InChIKeyXDVHHGPERIJQJE-UHFFFAOYSA-N
MW370.48 g/mol
LogP2.23
Rot. Bonds3

About 6-[1-(cyclopropanecarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1,2-benzothiazole-3-carboxamide

6-[1-(cyclopropanecarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1,2-benzothiazole-3-carboxamide (PubChem CID 71198854) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is 6-[1-(cyclopropanecarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound Name6-[1-(cyclopropanecarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1,2-benzothiazole-3-carboxamide
PubChem CID71198854
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name6-[1-(cyclopropanecarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1,2-benzothiazole-3-carboxamide
SMILESNC(=O)c1nsc2cc(N3CC4CCCN(C(=O)C5CC5)C4C3)ccc12
InChIInChI=1S/C19H22N4O2S/c20-18(24)17-14-6-5-13(8-16(14)26-21-17)22-9-12-2-1-7-23(15(12)10-22)19(25)11-3-4-11/h5-6,8,11-12,15H,1-4,7,9-10H2,(H2,20,24)
InChIKeyXDVHHGPERIJQJE-UHFFFAOYSA-N
XLogP2.23
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[1-(cyclopropanecarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1,2-benzothiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(cyclopropanecarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1,2-benzothiazole-3-carboxamide?
The IUPAC name of 6-[1-(cyclopropanecarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1,2-benzothiazole-3-carboxamide (CID 71198854) is 6-[1-(cyclopropanecarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for 6-[1-(cyclopropanecarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for 6-[1-(cyclopropanecarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1,2-benzothiazole-3-carboxamide is NC(=O)c1nsc2cc(N3CC4CCCN(C(=O)C5CC5)C4C3)ccc12.
What is the InChIKey of 6-[1-(cyclopropanecarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1,2-benzothiazole-3-carboxamide?
The InChIKey is XDVHHGPERIJQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c20-18(24)17-14-6-5-13(8-16(14)26-21-17)22-9-12-2-1-7-23(15(12)10-22)19(25)11-3-4-11/h5-6,8,11-12,15H,1-4,7,9-10H2,(H2,20,24).
What are the key properties of 6-[1-(cyclopropanecarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1,2-benzothiazole-3-carboxamide?
6-[1-(cyclopropanecarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1,2-benzothiazole-3-carboxamide has a molecular weight of 370.48 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(cyclopropanecarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 71198854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).