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

C24H22N4O4S — CID 154645950

IUPACoxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESO=C(Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCOCC5)c4c3)cc2s1)C1CC1
InChIInChI=1S/C24H22N4O4S/c29-22(14-1-2-14)27-23-26-19-4-3-15(12-21(19)33-23)16-11-20-18(25-13-16)5-8-28(20)24(30)32-17-6-9-31-10-7-17/h3-5,8,11-14,17H,1-2,6-7,9-10H2,(H,26,27,29)
InChIKeyDFCMFYPGNXOOPG-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.83
Rot. Bonds4

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

oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 154645950) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate
PubChem CID154645950
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Nameoxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESO=C(Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCOCC5)c4c3)cc2s1)C1CC1
InChIInChI=1S/C24H22N4O4S/c29-22(14-1-2-14)27-23-26-19-4-3-15(12-21(19)33-23)16-11-20-18(25-13-16)5-8-28(20)24(30)32-17-6-9-31-10-7-17/h3-5,8,11-14,17H,1-2,6-7,9-10H2,(H,26,27,29)
InChIKeyDFCMFYPGNXOOPG-UHFFFAOYSA-N
XLogP4.83
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate?
The IUPAC name of oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate (CID 154645950) is oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate.
What is the SMILES notation for oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate?
The canonical SMILES for oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate is O=C(Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCOCC5)c4c3)cc2s1)C1CC1.
What is the InChIKey of oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate?
The InChIKey is DFCMFYPGNXOOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c29-22(14-1-2-14)27-23-26-19-4-3-15(12-21(19)33-23)16-11-20-18(25-13-16)5-8-28(20)24(30)32-17-6-9-31-10-7-17/h3-5,8,11-14,17H,1-2,6-7,9-10H2,(H,26,27,29).
What are the key properties of oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate?
oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 462.53 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 154645950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).