N-[(3S,6R)-6-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide

C25H34F2N4O3S — CID 138670369

IUPACN-[(3S,6R)-6-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
SMILESCc1ncc(CC(=O)N[C@H]2CC[C@H](CCN3CCc4cc(C)c(OCC(F)F)nc4CC3)OC2)s1
InChIInChI=1S/C25H34F2N4O3S/c1-16-11-18-5-8-31(10-7-22(18)30-25(16)34-15-23(26)27)9-6-20-4-3-19(14-33-20)29-24(32)12-21-13-28-17(2)35-21/h11,13,19-20,23H,3-10,12,14-15H2,1-2H3,(H,29,32)/t19-,20+/m0/s1
InChIKeyDCVYADGMMVMIBW-VQTJNVASSA-N
MW508.64 g/mol
LogP3.50
Rot. Bonds9

About N-[(3S,6R)-6-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide

N-[(3S,6R)-6-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide (PubChem CID 138670369) has the molecular formula C25H34F2N4O3S and a molecular weight of 508.64 g/mol. Its IUPAC name is N-[(3S,6R)-6-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[(3S,6R)-6-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
PubChem CID138670369
Molecular FormulaC25H34F2N4O3S
Molecular Weight508.64 g/mol
Exact Mass508.23
IUPAC NameN-[(3S,6R)-6-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
SMILESCc1ncc(CC(=O)N[C@H]2CC[C@H](CCN3CCc4cc(C)c(OCC(F)F)nc4CC3)OC2)s1
InChIInChI=1S/C25H34F2N4O3S/c1-16-11-18-5-8-31(10-7-22(18)30-25(16)34-15-23(26)27)9-6-20-4-3-19(14-33-20)29-24(32)12-21-13-28-17(2)35-21/h11,13,19-20,23H,3-10,12,14-15H2,1-2H3,(H,29,32)/t19-,20+/m0/s1
InChIKeyDCVYADGMMVMIBW-VQTJNVASSA-N
XLogP3.50
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3S,6R)-6-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-6-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide?
The IUPAC name of N-[(3S,6R)-6-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide (CID 138670369) is N-[(3S,6R)-6-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide.
What is the SMILES notation for N-[(3S,6R)-6-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide?
The canonical SMILES for N-[(3S,6R)-6-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide is Cc1ncc(CC(=O)N[C@H]2CC[C@H](CCN3CCc4cc(C)c(OCC(F)F)nc4CC3)OC2)s1.
What is the InChIKey of N-[(3S,6R)-6-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide?
The InChIKey is DCVYADGMMVMIBW-VQTJNVASSA-N. The full InChI is InChI=1S/C25H34F2N4O3S/c1-16-11-18-5-8-31(10-7-22(18)30-25(16)34-15-23(26)27)9-6-20-4-3-19(14-33-20)29-24(32)12-21-13-28-17(2)35-21/h11,13,19-20,23H,3-10,12,14-15H2,1-2H3,(H,29,32)/t19-,20+/m0/s1.
What are the key properties of N-[(3S,6R)-6-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide?
N-[(3S,6R)-6-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide has a molecular weight of 508.64 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6R)-6-[2-[2-(2,2-difluoroethoxy)-3-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide is sourced from PubChem (CID 138670369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).