2-methyl-N-[(3S,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]pyridine-3-carboxamide

C23H29F3N4O3S — CID 138670766

IUPAC2-methyl-N-[(3S,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]pyridine-3-carboxamide
SMILESCc1ncccc1C(=O)N[C@H]1CC[C@H](CCN2CCc3nc(OCC(F)(F)F)sc3CC2)OC1
InChIInChI=1S/C23H29F3N4O3S/c1-15-18(3-2-9-27-15)21(31)28-16-4-5-17(32-13-16)6-10-30-11-7-19-20(8-12-30)34-22(29-19)33-14-23(24,25)26/h2-3,9,16-17H,4-8,10-14H2,1H3,(H,28,31)/t16-,17+/m0/s1
InChIKeyXBNMOXOSTOMNAW-DLBZAZTESA-N
MW498.57 g/mol
LogP3.56
Rot. Bonds7

About 2-methyl-N-[(3S,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]pyridine-3-carboxamide

2-methyl-N-[(3S,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]pyridine-3-carboxamide (PubChem CID 138670766) has the molecular formula C23H29F3N4O3S and a molecular weight of 498.57 g/mol. Its IUPAC name is 2-methyl-N-[(3S,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]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(3S,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]pyridine-3-carboxamide
PubChem CID138670766
Molecular FormulaC23H29F3N4O3S
Molecular Weight498.57 g/mol
Exact Mass498.19
IUPAC Name2-methyl-N-[(3S,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]pyridine-3-carboxamide
SMILESCc1ncccc1C(=O)N[C@H]1CC[C@H](CCN2CCc3nc(OCC(F)(F)F)sc3CC2)OC1
InChIInChI=1S/C23H29F3N4O3S/c1-15-18(3-2-9-27-15)21(31)28-16-4-5-17(32-13-16)6-10-30-11-7-19-20(8-12-30)34-22(29-19)33-14-23(24,25)26/h2-3,9,16-17H,4-8,10-14H2,1H3,(H,28,31)/t16-,17+/m0/s1
InChIKeyXBNMOXOSTOMNAW-DLBZAZTESA-N
XLogP3.56
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methyl-N-[(3S,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]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3S,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]pyridine-3-carboxamide?
The IUPAC name of 2-methyl-N-[(3S,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]pyridine-3-carboxamide (CID 138670766) is 2-methyl-N-[(3S,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]pyridine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[(3S,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]pyridine-3-carboxamide?
The canonical SMILES for 2-methyl-N-[(3S,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]pyridine-3-carboxamide is Cc1ncccc1C(=O)N[C@H]1CC[C@H](CCN2CCc3nc(OCC(F)(F)F)sc3CC2)OC1.
What is the InChIKey of 2-methyl-N-[(3S,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]pyridine-3-carboxamide?
The InChIKey is XBNMOXOSTOMNAW-DLBZAZTESA-N. The full InChI is InChI=1S/C23H29F3N4O3S/c1-15-18(3-2-9-27-15)21(31)28-16-4-5-17(32-13-16)6-10-30-11-7-19-20(8-12-30)34-22(29-19)33-14-23(24,25)26/h2-3,9,16-17H,4-8,10-14H2,1H3,(H,28,31)/t16-,17+/m0/s1.
What are the key properties of 2-methyl-N-[(3S,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]pyridine-3-carboxamide?
2-methyl-N-[(3S,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]pyridine-3-carboxamide has a molecular weight of 498.57 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3S,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]pyridine-3-carboxamide is sourced from PubChem (CID 138670766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).