N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzothiazole-5-carboxamide

C26H32F2N4O2S2 — CID 138671447

IUPACN-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzothiazole-5-carboxamide
SMILESCc1nc2cc(C(=O)NC3CCC(CCN4CCc5sc(OCC(C)(F)F)nc5C4)CC3)ccc2s1
InChIInChI=1S/C26H32F2N4O2S2/c1-16-29-20-13-18(5-8-22(20)35-16)24(33)30-19-6-3-17(4-7-19)9-11-32-12-10-23-21(14-32)31-25(36-23)34-15-26(2,27)28/h5,8,13,17,19H,3-4,6-7,9-12,14-15H2,1-2H3,(H,30,33)
InChIKeyZHVADPJTGMWGID-UHFFFAOYSA-N
MW534.70 g/mol
LogP5.83
Rot. Bonds8

About N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzothiazole-5-carboxamide

N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzothiazole-5-carboxamide (PubChem CID 138671447) has the molecular formula C26H32F2N4O2S2 and a molecular weight of 534.70 g/mol. Its IUPAC name is N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzothiazole-5-carboxamide
PubChem CID138671447
Molecular FormulaC26H32F2N4O2S2
Molecular Weight534.70 g/mol
Exact Mass534.19
IUPAC NameN-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzothiazole-5-carboxamide
SMILESCc1nc2cc(C(=O)NC3CCC(CCN4CCc5sc(OCC(C)(F)F)nc5C4)CC3)ccc2s1
InChIInChI=1S/C26H32F2N4O2S2/c1-16-29-20-13-18(5-8-22(20)35-16)24(33)30-19-6-3-17(4-7-19)9-11-32-12-10-23-21(14-32)31-25(36-23)34-15-26(2,27)28/h5,8,13,17,19H,3-4,6-7,9-12,14-15H2,1-2H3,(H,30,33)
InChIKeyZHVADPJTGMWGID-UHFFFAOYSA-N
XLogP5.83
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzothiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzothiazole-5-carboxamide?
The IUPAC name of N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzothiazole-5-carboxamide (CID 138671447) is N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzothiazole-5-carboxamide is Cc1nc2cc(C(=O)NC3CCC(CCN4CCc5sc(OCC(C)(F)F)nc5C4)CC3)ccc2s1.
What is the InChIKey of N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzothiazole-5-carboxamide?
The InChIKey is ZHVADPJTGMWGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N4O2S2/c1-16-29-20-13-18(5-8-22(20)35-16)24(33)30-19-6-3-17(4-7-19)9-11-32-12-10-23-21(14-32)31-25(36-23)34-15-26(2,27)28/h5,8,13,17,19H,3-4,6-7,9-12,14-15H2,1-2H3,(H,30,33).
What are the key properties of N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzothiazole-5-carboxamide?
N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzothiazole-5-carboxamide has a molecular weight of 534.70 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 138671447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).