2-(1-methylpyrazol-4-yl)-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]acetamide

C22H30F3N5O3S — CID 138671173

IUPAC2-(1-methylpyrazol-4-yl)-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]acetamide
SMILESCn1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCc4nc(OCC(F)(F)F)sc4CC3)OC2)cn1
InChIInChI=1S/C22H30F3N5O3S/c1-29-12-15(11-26-29)10-20(31)27-16-2-3-17(32-13-16)4-7-30-8-5-18-19(6-9-30)34-21(28-18)33-14-22(23,24)25/h11-12,16-17H,2-10,13-14H2,1H3,(H,27,31)/t16-,17+/m0/s1
InChIKeyOSFDMORZYXPTEN-DLBZAZTESA-N
MW501.58 g/mol
LogP2.51
Rot. Bonds8

About 2-(1-methylpyrazol-4-yl)-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]acetamide

2-(1-methylpyrazol-4-yl)-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]acetamide (PubChem CID 138671173) has the molecular formula C22H30F3N5O3S and a molecular weight of 501.58 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-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]acetamide.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-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]acetamide
PubChem CID138671173
Molecular FormulaC22H30F3N5O3S
Molecular Weight501.58 g/mol
Exact Mass501.20
IUPAC Name2-(1-methylpyrazol-4-yl)-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]acetamide
SMILESCn1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCc4nc(OCC(F)(F)F)sc4CC3)OC2)cn1
InChIInChI=1S/C22H30F3N5O3S/c1-29-12-15(11-26-29)10-20(31)27-16-2-3-17(32-13-16)4-7-30-8-5-18-19(6-9-30)34-21(28-18)33-14-22(23,24)25/h11-12,16-17H,2-10,13-14H2,1H3,(H,27,31)/t16-,17+/m0/s1
InChIKeyOSFDMORZYXPTEN-DLBZAZTESA-N
XLogP2.51
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(1-methylpyrazol-4-yl)-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]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-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]acetamide?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-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]acetamide (CID 138671173) is 2-(1-methylpyrazol-4-yl)-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]acetamide.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-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]acetamide?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-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]acetamide is Cn1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCc4nc(OCC(F)(F)F)sc4CC3)OC2)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-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]acetamide?
The InChIKey is OSFDMORZYXPTEN-DLBZAZTESA-N. The full InChI is InChI=1S/C22H30F3N5O3S/c1-29-12-15(11-26-29)10-20(31)27-16-2-3-17(32-13-16)4-7-30-8-5-18-19(6-9-30)34-21(28-18)33-14-22(23,24)25/h11-12,16-17H,2-10,13-14H2,1H3,(H,27,31)/t16-,17+/m0/s1.
What are the key properties of 2-(1-methylpyrazol-4-yl)-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]acetamide?
2-(1-methylpyrazol-4-yl)-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]acetamide has a molecular weight of 501.58 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-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]acetamide is sourced from PubChem (CID 138671173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).