2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[4-methyl-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide

C24H33F3N4O2S2 — CID 138671912

IUPAC2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[4-methyl-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide
SMILESCc1ncc(CC(=O)NC2CCC(CCN3CCc4sc(OCC(F)(F)F)nc4C(C)C3)CC2)s1
InChIInChI=1S/C24H33F3N4O2S2/c1-15-13-31(10-8-20-22(15)30-23(35-20)33-14-24(25,26)27)9-7-17-3-5-18(6-4-17)29-21(32)11-19-12-28-16(2)34-19/h12,15,17-18H,3-11,13-14H2,1-2H3,(H,29,32)
InChIKeyUVAUEIWFNXYKDF-UHFFFAOYSA-N
MW530.68 g/mol
LogP5.12
Rot. Bonds8

About 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[4-methyl-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide

2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[4-methyl-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide (PubChem CID 138671912) has the molecular formula C24H33F3N4O2S2 and a molecular weight of 530.68 g/mol. Its IUPAC name is 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[4-methyl-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[4-methyl-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide
PubChem CID138671912
Molecular FormulaC24H33F3N4O2S2
Molecular Weight530.68 g/mol
Exact Mass530.20
IUPAC Name2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[4-methyl-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide
SMILESCc1ncc(CC(=O)NC2CCC(CCN3CCc4sc(OCC(F)(F)F)nc4C(C)C3)CC2)s1
InChIInChI=1S/C24H33F3N4O2S2/c1-15-13-31(10-8-20-22(15)30-23(35-20)33-14-24(25,26)27)9-7-17-3-5-18(6-4-17)29-21(32)11-19-12-28-16(2)34-19/h12,15,17-18H,3-11,13-14H2,1-2H3,(H,29,32)
InChIKeyUVAUEIWFNXYKDF-UHFFFAOYSA-N
XLogP5.12
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.68
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[4-methyl-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[4-methyl-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide?
The IUPAC name of 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[4-methyl-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide (CID 138671912) is 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[4-methyl-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[4-methyl-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide?
The canonical SMILES for 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[4-methyl-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide is Cc1ncc(CC(=O)NC2CCC(CCN3CCc4sc(OCC(F)(F)F)nc4C(C)C3)CC2)s1.
What is the InChIKey of 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[4-methyl-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide?
The InChIKey is UVAUEIWFNXYKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N4O2S2/c1-15-13-31(10-8-20-22(15)30-23(35-20)33-14-24(25,26)27)9-7-17-3-5-18(6-4-17)29-21(32)11-19-12-28-16(2)34-19/h12,15,17-18H,3-11,13-14H2,1-2H3,(H,29,32).
What are the key properties of 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[4-methyl-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide?
2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[4-methyl-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide has a molecular weight of 530.68 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[4-methyl-2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide is sourced from PubChem (CID 138671912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).