2-(1,3-diazinan-1-yl)-N-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-6-methoxy-1,3-benzothiazole-7-carboxamide

C28H21F4N5O7S — CID 178008813

IUPAC2-(1,3-diazinan-1-yl)-N-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-6-methoxy-1,3-benzothiazole-7-carboxamide
SMILESCOc1ccc2nc(N3CCCNC3)sc2c1C(=O)Nc1cc2c(cc1C(=O)Nc1ccc3c(c1)OC(F)(F)O3)OC(F)(F)O2
InChIInChI=1S/C28H21F4N5O7S/c1-40-18-6-4-15-23(45-26(36-15)37-8-2-7-33-12-37)22(18)25(39)35-16-11-21-20(43-28(31,32)44-21)10-14(16)24(38)34-13-3-5-17-19(9-13)42-27(29,30)41-17/h3-6,9-11,33H,2,7-8,12H2,1H3,(H,34,38)(H,35,39)
InChIKeyJMNCKBGMVSJBSI-UHFFFAOYSA-N
MW647.56 g/mol
LogP5.21
Rot. Bonds6

About 2-(1,3-diazinan-1-yl)-N-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-6-methoxy-1,3-benzothiazole-7-carboxamide

2-(1,3-diazinan-1-yl)-N-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-6-methoxy-1,3-benzothiazole-7-carboxamide (PubChem CID 178008813) has the molecular formula C28H21F4N5O7S and a molecular weight of 647.56 g/mol. Its IUPAC name is 2-(1,3-diazinan-1-yl)-N-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-6-methoxy-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name2-(1,3-diazinan-1-yl)-N-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-6-methoxy-1,3-benzothiazole-7-carboxamide
PubChem CID178008813
Molecular FormulaC28H21F4N5O7S
Molecular Weight647.56 g/mol
Exact Mass647.11
IUPAC Name2-(1,3-diazinan-1-yl)-N-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-6-methoxy-1,3-benzothiazole-7-carboxamide
SMILESCOc1ccc2nc(N3CCCNC3)sc2c1C(=O)Nc1cc2c(cc1C(=O)Nc1ccc3c(c1)OC(F)(F)O3)OC(F)(F)O2
InChIInChI=1S/C28H21F4N5O7S/c1-40-18-6-4-15-23(45-26(36-15)37-8-2-7-33-12-37)22(18)25(39)35-16-11-21-20(43-28(31,32)44-21)10-14(16)24(38)34-13-3-5-17-19(9-13)42-27(29,30)41-17/h3-6,9-11,33H,2,7-8,12H2,1H3,(H,34,38)(H,35,39)
InChIKeyJMNCKBGMVSJBSI-UHFFFAOYSA-N
XLogP5.21
TPSA132.51 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500647.56
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-diazinan-1-yl)-N-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-6-methoxy-1,3-benzothiazole-7-carboxamide?
The IUPAC name of 2-(1,3-diazinan-1-yl)-N-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-6-methoxy-1,3-benzothiazole-7-carboxamide (CID 178008813) is 2-(1,3-diazinan-1-yl)-N-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-6-methoxy-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for 2-(1,3-diazinan-1-yl)-N-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-6-methoxy-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for 2-(1,3-diazinan-1-yl)-N-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-6-methoxy-1,3-benzothiazole-7-carboxamide is COc1ccc2nc(N3CCCNC3)sc2c1C(=O)Nc1cc2c(cc1C(=O)Nc1ccc3c(c1)OC(F)(F)O3)OC(F)(F)O2.
What is the InChIKey of 2-(1,3-diazinan-1-yl)-N-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-6-methoxy-1,3-benzothiazole-7-carboxamide?
The InChIKey is JMNCKBGMVSJBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F4N5O7S/c1-40-18-6-4-15-23(45-26(36-15)37-8-2-7-33-12-37)22(18)25(39)35-16-11-21-20(43-28(31,32)44-21)10-14(16)24(38)34-13-3-5-17-19(9-13)42-27(29,30)41-17/h3-6,9-11,33H,2,7-8,12H2,1H3,(H,34,38)(H,35,39).
What are the key properties of 2-(1,3-diazinan-1-yl)-N-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-6-methoxy-1,3-benzothiazole-7-carboxamide?
2-(1,3-diazinan-1-yl)-N-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-6-methoxy-1,3-benzothiazole-7-carboxamide has a molecular weight of 647.56 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-diazinan-1-yl)-N-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-6-methoxy-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 178008813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).