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

C24H32F4N4O2S2 — CID 158717747

IUPAC1-[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
SMILESCc1nnc(CC(=O)CC2CCC(F)(CCN3CCc4nc(OCCC(F)(F)F)sc4CC3)CC2)s1
InChIInChI=1S/C24H32F4N4O2S2/c1-16-30-31-21(35-16)15-18(33)14-17-2-6-23(25,7-3-17)8-12-32-10-4-19-20(5-11-32)36-22(29-19)34-13-9-24(26,27)28/h17H,2-15H2,1H3
InChIKeyQRWSSJUAKZDKAQ-UHFFFAOYSA-N
MW548.67 g/mol
LogP5.53
Rot. Bonds10

About 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

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 (PubChem CID 158717747) has the molecular formula C24H32F4N4O2S2 and a molecular weight of 548.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID158717747
Molecular FormulaC24H32F4N4O2S2
Molecular Weight548.67 g/mol
Exact Mass548.19
IUPAC Name1-[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
SMILESCc1nnc(CC(=O)CC2CCC(F)(CCN3CCc4nc(OCCC(F)(F)F)sc4CC3)CC2)s1
InChIInChI=1S/C24H32F4N4O2S2/c1-16-30-31-21(35-16)15-18(33)14-17-2-6-23(25,7-3-17)8-12-32-10-4-19-20(5-11-32)36-22(29-19)34-13-9-24(26,27)28/h17H,2-15H2,1H3
InChIKeyQRWSSJUAKZDKAQ-UHFFFAOYSA-N
XLogP5.53
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.67
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc(CC(=O)CC2CCC(F)(CCN3CCc4nc(OCCC(F)(F)F)sc4CC3)CC2)s1.
What is the InChIKey of 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?
The InChIKey is QRWSSJUAKZDKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F4N4O2S2/c1-16-30-31-21(35-16)15-18(33)14-17-2-6-23(25,7-3-17)8-12-32-10-4-19-20(5-11-32)36-22(29-19)34-13-9-24(26,27)28/h17H,2-15H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 548.67 g/mol, XLogP of 5.53, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158717747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).