1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]propan-2-one

C26H38N4O2S — CID 158614273

IUPAC1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]propan-2-one
SMILESCc1nnc(CC(=O)CC2CCC(CCN3CCc4ccc(OC(C)C)nc4CC3)CC2)s1
InChIInChI=1S/C26H38N4O2S/c1-18(2)32-25-9-8-22-11-14-30(15-12-24(22)27-25)13-10-20-4-6-21(7-5-20)16-23(31)17-26-29-28-19(3)33-26/h8-9,18,20-21H,4-7,10-17H2,1-3H3
InChIKeyHXEWWYOFPJLJSL-UHFFFAOYSA-N
MW470.68 g/mol
LogP4.83
Rot. Bonds9

About 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]propan-2-one

1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]propan-2-one (PubChem CID 158614273) has the molecular formula C26H38N4O2S and a molecular weight of 470.68 g/mol. Its IUPAC name is 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]propan-2-one.

Molecular Properties

Compound Name1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]propan-2-one
PubChem CID158614273
Molecular FormulaC26H38N4O2S
Molecular Weight470.68 g/mol
Exact Mass470.27
IUPAC Name1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]propan-2-one
SMILESCc1nnc(CC(=O)CC2CCC(CCN3CCc4ccc(OC(C)C)nc4CC3)CC2)s1
InChIInChI=1S/C26H38N4O2S/c1-18(2)32-25-9-8-22-11-14-30(15-12-24(22)27-25)13-10-20-4-6-21(7-5-20)16-23(31)17-26-29-28-19(3)33-26/h8-9,18,20-21H,4-7,10-17H2,1-3H3
InChIKeyHXEWWYOFPJLJSL-UHFFFAOYSA-N
XLogP4.83
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.68
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]propan-2-one with MolForge

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Related Compounds

N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 138671499
1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one
CID 162158332
2-(1,5-dimethyl-1,2,4-triazol-3-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 155347302
N-[4-[2-[2-(2-methoxypropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
CID 138670386
1-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(3-fluoro-1-methylpyrazol-4-yl)propan-2-one
CID 159889327
1-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)propan-2-one
CID 158717747
N-[[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
CID 145452041
1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one
CID 162036561
1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one
CID 147701405
N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylimidazo[1,2-a]pyridine-5-carboxamide
CID 145451401
N-[4-[2-(2-cyclopropyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
CID 138670739
1-(2-methyl-4-pyridinyl)-3-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one
CID 158106700

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]propan-2-one?
The IUPAC name of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]propan-2-one (CID 158614273) is 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]propan-2-one.
What is the SMILES notation for 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]propan-2-one?
The canonical SMILES for 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]propan-2-one is Cc1nnc(CC(=O)CC2CCC(CCN3CCc4ccc(OC(C)C)nc4CC3)CC2)s1.
What is the InChIKey of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]propan-2-one?
The InChIKey is HXEWWYOFPJLJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O2S/c1-18(2)32-25-9-8-22-11-14-30(15-12-24(22)27-25)13-10-20-4-6-21(7-5-20)16-23(31)17-26-29-28-19(3)33-26/h8-9,18,20-21H,4-7,10-17H2,1-3H3.
What are the key properties of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]propan-2-one?
1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]propan-2-one has a molecular weight of 470.68 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[4-[2-(2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]propan-2-one is sourced from PubChem (CID 158614273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).