oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrazolo[4,5-b]pyridine-1-carboxylate

C23H21N5O4S — CID 154645830

IUPACoxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrazolo[4,5-b]pyridine-1-carboxylate
SMILESO=C(Nc1nc2ccc(-c3cnc4cnn(C(=O)OC5CCOCC5)c4c3)cc2s1)C1CC1
InChIInChI=1S/C23H21N5O4S/c29-21(13-1-2-13)27-22-26-17-4-3-14(10-20(17)33-22)15-9-19-18(24-11-15)12-25-28(19)23(30)32-16-5-7-31-8-6-16/h3-4,9-13,16H,1-2,5-8H2,(H,26,27,29)
InChIKeyQONLXGZZVVGFTF-UHFFFAOYSA-N
MW463.52 g/mol
LogP4.22
Rot. Bonds4

About oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrazolo[4,5-b]pyridine-1-carboxylate

oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrazolo[4,5-b]pyridine-1-carboxylate (PubChem CID 154645830) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrazolo[4,5-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrazolo[4,5-b]pyridine-1-carboxylate
PubChem CID154645830
Molecular FormulaC23H21N5O4S
Molecular Weight463.52 g/mol
Exact Mass463.13
IUPAC Nameoxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrazolo[4,5-b]pyridine-1-carboxylate
SMILESO=C(Nc1nc2ccc(-c3cnc4cnn(C(=O)OC5CCOCC5)c4c3)cc2s1)C1CC1
InChIInChI=1S/C23H21N5O4S/c29-21(13-1-2-13)27-22-26-17-4-3-14(10-20(17)33-22)15-9-19-18(24-11-15)12-25-28(19)23(30)32-16-5-7-31-8-6-16/h3-4,9-13,16H,1-2,5-8H2,(H,26,27,29)
InChIKeyQONLXGZZVVGFTF-UHFFFAOYSA-N
XLogP4.22
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(1-oxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 142508034
(4,4-difluorocyclohexyl) N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate
CID 166636378
oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 137368395
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
cycloheptyl 7-(2-acetamido-1,3-benzothiazol-6-yl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 142508019
cyclohexyl 7-[2-(methylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 167040577
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 4219162
CID 158371155
CID 158371155
N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide
CID 170078449
N-[6-[6-amino-5-(morpholine-4-carbonyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 59251894
cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-ethyl-3-pyridinyl]carbamate
CID 134203956

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrazolo[4,5-b]pyridine-1-carboxylate?
The IUPAC name of oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrazolo[4,5-b]pyridine-1-carboxylate (CID 154645830) is oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrazolo[4,5-b]pyridine-1-carboxylate.
What is the SMILES notation for oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrazolo[4,5-b]pyridine-1-carboxylate?
The canonical SMILES for oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrazolo[4,5-b]pyridine-1-carboxylate is O=C(Nc1nc2ccc(-c3cnc4cnn(C(=O)OC5CCOCC5)c4c3)cc2s1)C1CC1.
What is the InChIKey of oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrazolo[4,5-b]pyridine-1-carboxylate?
The InChIKey is QONLXGZZVVGFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4S/c29-21(13-1-2-13)27-22-26-17-4-3-14(10-20(17)33-22)15-9-19-18(24-11-15)12-25-28(19)23(30)32-16-5-7-31-8-6-16/h3-4,9-13,16H,1-2,5-8H2,(H,26,27,29).
What are the key properties of oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrazolo[4,5-b]pyridine-1-carboxylate?
oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrazolo[4,5-b]pyridine-1-carboxylate has a molecular weight of 463.52 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrazolo[4,5-b]pyridine-1-carboxylate is sourced from PubChem (CID 154645830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).