5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide

C23H21N5O3S2 — CID 154645891

IUPAC5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide
SMILESO=C(NC1CCOCC1)c1nsc2ncc(-c3ccc4nc(NC(=O)C5CC5)sc4c3)cc12
InChIInChI=1S/C23H21N5O3S2/c29-20(12-1-2-12)27-23-26-17-4-3-13(10-18(17)32-23)14-9-16-19(28-33-22(16)24-11-14)21(30)25-15-5-7-31-8-6-15/h3-4,9-12,15H,1-2,5-8H2,(H,25,30)(H,26,27,29)
InChIKeyPKVHHNCDCLSINQ-UHFFFAOYSA-N
MW479.59 g/mol
LogP4.23
Rot. Bonds5

About 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide

5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide (PubChem CID 154645891) has the molecular formula C23H21N5O3S2 and a molecular weight of 479.59 g/mol. Its IUPAC name is 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide
PubChem CID154645891
Molecular FormulaC23H21N5O3S2
Molecular Weight479.59 g/mol
Exact Mass479.11
IUPAC Name5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide
SMILESO=C(NC1CCOCC1)c1nsc2ncc(-c3ccc4nc(NC(=O)C5CC5)sc4c3)cc12
InChIInChI=1S/C23H21N5O3S2/c29-20(12-1-2-12)27-23-26-17-4-3-13(10-18(17)32-23)14-9-16-19(28-33-22(16)24-11-14)21(30)25-15-5-7-31-8-6-15/h3-4,9-12,15H,1-2,5-8H2,(H,25,30)(H,26,27,29)
InChIKeyPKVHHNCDCLSINQ-UHFFFAOYSA-N
XLogP4.23
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide?
The IUPAC name of 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide (CID 154645891) is 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide?
The canonical SMILES for 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide is O=C(NC1CCOCC1)c1nsc2ncc(-c3ccc4nc(NC(=O)C5CC5)sc4c3)cc12.
What is the InChIKey of 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide?
The InChIKey is PKVHHNCDCLSINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S2/c29-20(12-1-2-12)27-23-26-17-4-3-13(10-18(17)32-23)14-9-16-19(28-33-22(16)24-11-14)21(30)25-15-5-7-31-8-6-15/h3-4,9-12,15H,1-2,5-8H2,(H,25,30)(H,26,27,29).
What are the key properties of 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide?
5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide has a molecular weight of 479.59 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(oxan-4-yl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 154645891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).