2-(5-methyl-2,3-dihydro-1,3-oxazol-2-yl)-N-[[(6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]methylidene]acetamide

C23H31F3N4O4S — CID 145451816

IUPAC2-(5-methyl-2,3-dihydro-1,3-oxazol-2-yl)-N-[[(6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]methylidene]acetamide
SMILESCC1=CNC(CC(=O)/N=C/C2CC[C@H](CCN3CCc4nc(OCC(F)(F)F)sc4CC3)OC2)O1
InChIInChI=1S/C23H31F3N4O4S/c1-15-11-28-21(34-15)10-20(31)27-12-16-2-3-17(32-13-16)4-7-30-8-5-18-19(6-9-30)35-22(29-18)33-14-23(24,25)26/h11-12,16-17,21,28H,2-10,13-14H2,1H3/b27-12+/t16?,17-,21?/m1/s1
InChIKeyWQFCFQXIGUYLTL-CBRRFECKSA-N
MW516.59 g/mol
LogP3.46
Rot. Bonds8

About 2-(5-methyl-2,3-dihydro-1,3-oxazol-2-yl)-N-[[(6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]methylidene]acetamide

2-(5-methyl-2,3-dihydro-1,3-oxazol-2-yl)-N-[[(6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]methylidene]acetamide (PubChem CID 145451816) has the molecular formula C23H31F3N4O4S and a molecular weight of 516.59 g/mol. Its IUPAC name is 2-(5-methyl-2,3-dihydro-1,3-oxazol-2-yl)-N-[[(6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]methylidene]acetamide.

Molecular Properties

Compound Name2-(5-methyl-2,3-dihydro-1,3-oxazol-2-yl)-N-[[(6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]methylidene]acetamide
PubChem CID145451816
Molecular FormulaC23H31F3N4O4S
Molecular Weight516.59 g/mol
Exact Mass516.20
IUPAC Name2-(5-methyl-2,3-dihydro-1,3-oxazol-2-yl)-N-[[(6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]methylidene]acetamide
SMILESCC1=CNC(CC(=O)/N=C/C2CC[C@H](CCN3CCc4nc(OCC(F)(F)F)sc4CC3)OC2)O1
InChIInChI=1S/C23H31F3N4O4S/c1-15-11-28-21(34-15)10-20(31)27-12-16-2-3-17(32-13-16)4-7-30-8-5-18-19(6-9-30)35-22(29-18)33-14-23(24,25)26/h11-12,16-17,21,28H,2-10,13-14H2,1H3/b27-12+/t16?,17-,21?/m1/s1
InChIKeyWQFCFQXIGUYLTL-CBRRFECKSA-N
XLogP3.46
TPSA85.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2,3-dihydro-1,3-oxazol-2-yl)-N-[[(6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]methylidene]acetamide?
The IUPAC name of 2-(5-methyl-2,3-dihydro-1,3-oxazol-2-yl)-N-[[(6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]methylidene]acetamide (CID 145451816) is 2-(5-methyl-2,3-dihydro-1,3-oxazol-2-yl)-N-[[(6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]methylidene]acetamide.
What is the SMILES notation for 2-(5-methyl-2,3-dihydro-1,3-oxazol-2-yl)-N-[[(6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]methylidene]acetamide?
The canonical SMILES for 2-(5-methyl-2,3-dihydro-1,3-oxazol-2-yl)-N-[[(6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]methylidene]acetamide is CC1=CNC(CC(=O)/N=C/C2CC[C@H](CCN3CCc4nc(OCC(F)(F)F)sc4CC3)OC2)O1.
What is the InChIKey of 2-(5-methyl-2,3-dihydro-1,3-oxazol-2-yl)-N-[[(6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]methylidene]acetamide?
The InChIKey is WQFCFQXIGUYLTL-CBRRFECKSA-N. The full InChI is InChI=1S/C23H31F3N4O4S/c1-15-11-28-21(34-15)10-20(31)27-12-16-2-3-17(32-13-16)4-7-30-8-5-18-19(6-9-30)35-22(29-18)33-14-23(24,25)26/h11-12,16-17,21,28H,2-10,13-14H2,1H3/b27-12+/t16?,17-,21?/m1/s1.
What are the key properties of 2-(5-methyl-2,3-dihydro-1,3-oxazol-2-yl)-N-[[(6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]methylidene]acetamide?
2-(5-methyl-2,3-dihydro-1,3-oxazol-2-yl)-N-[[(6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]methylidene]acetamide has a molecular weight of 516.59 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2,3-dihydro-1,3-oxazol-2-yl)-N-[[(6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]methylidene]acetamide is sourced from PubChem (CID 145451816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).