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

C24H21F2N5O2S2 — CID 154645923

IUPAC5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)c1nsc2ncc(-c3ccc4nc(NC(=O)C5CC5)sc4c3)cc12
InChIInChI=1S/C24H21F2N5O2S2/c25-24(26)7-5-15(6-8-24)28-21(33)19-16-9-14(11-27-22(16)35-31-19)13-3-4-17-18(10-13)34-23(29-17)30-20(32)12-1-2-12/h3-4,9-12,15H,1-2,5-8H2,(H,28,33)(H,29,30,32)
InChIKeyUJNCJMVPJGXRBM-UHFFFAOYSA-N
MW513.60 g/mol
LogP5.62
Rot. Bonds5

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

5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide (PubChem CID 154645923) has the molecular formula C24H21F2N5O2S2 and a molecular weight of 513.60 g/mol. Its IUPAC name is 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide
PubChem CID154645923
Molecular FormulaC24H21F2N5O2S2
Molecular Weight513.60 g/mol
Exact Mass513.11
IUPAC Name5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)c1nsc2ncc(-c3ccc4nc(NC(=O)C5CC5)sc4c3)cc12
InChIInChI=1S/C24H21F2N5O2S2/c25-24(26)7-5-15(6-8-24)28-21(33)19-16-9-14(11-27-22(16)35-31-19)13-3-4-17-18(10-13)34-23(29-17)30-20(32)12-1-2-12/h3-4,9-12,15H,1-2,5-8H2,(H,28,33)(H,29,30,32)
InChIKeyUJNCJMVPJGXRBM-UHFFFAOYSA-N
XLogP5.62
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide?
The IUPAC name of 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide (CID 154645923) is 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide?
The canonical SMILES for 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide is O=C(NC1CCC(F)(F)CC1)c1nsc2ncc(-c3ccc4nc(NC(=O)C5CC5)sc4c3)cc12.
What is the InChIKey of 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide?
The InChIKey is UJNCJMVPJGXRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O2S2/c25-24(26)7-5-15(6-8-24)28-21(33)19-16-9-14(11-27-22(16)35-31-19)13-3-4-17-18(10-13)34-23(29-17)30-20(32)12-1-2-12/h3-4,9-12,15H,1-2,5-8H2,(H,28,33)(H,29,30,32).
What are the key properties of 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide?
5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 154645923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).