2-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide

C25H34F3N5O2S — CID 155347532

IUPAC2-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
SMILESCc1nnc(CC(=O)NC2CCC(CCN3CCc4ccc(O[C@H](C)C(F)(F)F)nc4CC3)CC2)s1
InChIInChI=1S/C25H34F3N5O2S/c1-16(25(26,27)28)35-23-8-5-19-10-13-33(14-11-21(19)30-23)12-9-18-3-6-20(7-4-18)29-22(34)15-24-32-31-17(2)36-24/h5,8,16,18,20H,3-4,6-7,9-15H2,1-2H3,(H,29,34)/t16-,18?,20?/m1/s1
InChIKeyMLURUQHLUHYMEL-PPDQVPDSSA-N
MW525.64 g/mol
LogP4.28
Rot. Bonds8

About 2-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide

2-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide (PubChem CID 155347532) has the molecular formula C25H34F3N5O2S and a molecular weight of 525.64 g/mol. Its IUPAC name is 2-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
PubChem CID155347532
Molecular FormulaC25H34F3N5O2S
Molecular Weight525.64 g/mol
Exact Mass525.24
IUPAC Name2-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
SMILESCc1nnc(CC(=O)NC2CCC(CCN3CCc4ccc(O[C@H](C)C(F)(F)F)nc4CC3)CC2)s1
InChIInChI=1S/C25H34F3N5O2S/c1-16(25(26,27)28)35-23-8-5-19-10-13-33(14-11-21(19)30-23)12-9-18-3-6-20(7-4-18)29-22(34)15-24-32-31-17(2)36-24/h5,8,16,18,20H,3-4,6-7,9-15H2,1-2H3,(H,29,34)/t16-,18?,20?/m1/s1
InChIKeyMLURUQHLUHYMEL-PPDQVPDSSA-N
XLogP4.28
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.64
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide?
The IUPAC name of 2-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide (CID 155347532) is 2-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide?
The canonical SMILES for 2-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide is Cc1nnc(CC(=O)NC2CCC(CCN3CCc4ccc(O[C@H](C)C(F)(F)F)nc4CC3)CC2)s1.
What is the InChIKey of 2-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide?
The InChIKey is MLURUQHLUHYMEL-PPDQVPDSSA-N. The full InChI is InChI=1S/C25H34F3N5O2S/c1-16(25(26,27)28)35-23-8-5-19-10-13-33(14-11-21(19)30-23)12-9-18-3-6-20(7-4-18)29-22(34)15-24-32-31-17(2)36-24/h5,8,16,18,20H,3-4,6-7,9-15H2,1-2H3,(H,29,34)/t16-,18?,20?/m1/s1.
What are the key properties of 2-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide?
2-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide has a molecular weight of 525.64 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide is sourced from PubChem (CID 155347532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).