4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid

C23H32F3N3O5S — CID 67710397

IUPAC4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1CCC(NC(=O)C2CCC(c3nc4c(s3)CCNCC4)CC2)CC1
InChIInChI=1S/C21H31N3O3S.C2HF3O2/c25-19(23-16-7-5-15(6-8-16)21(26)27)13-1-3-14(4-2-13)20-24-17-9-11-22-12-10-18(17)28-20;3-2(4,5)1(6)7/h13-16,22H,1-12H2,(H,23,25)(H,26,27);(H,6,7)
InChIKeyNYPSGUJWTRVICB-UHFFFAOYSA-N
MW519.59 g/mol
LogP3.50
Rot. Bonds4

About 4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid

4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67710397) has the molecular formula C23H32F3N3O5S and a molecular weight of 519.59 g/mol. Its IUPAC name is 4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID67710397
Molecular FormulaC23H32F3N3O5S
Molecular Weight519.59 g/mol
Exact Mass519.20
IUPAC Name4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1CCC(NC(=O)C2CCC(c3nc4c(s3)CCNCC4)CC2)CC1
InChIInChI=1S/C21H31N3O3S.C2HF3O2/c25-19(23-16-7-5-15(6-8-16)21(26)27)13-1-3-14(4-2-13)20-24-17-9-11-22-12-10-18(17)28-20;3-2(4,5)1(6)7/h13-16,22H,1-12H2,(H,23,25)(H,26,27);(H,6,7)
InChIKeyNYPSGUJWTRVICB-UHFFFAOYSA-N
XLogP3.50
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.59
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67710397) is 4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C1CCC(NC(=O)C2CCC(c3nc4c(s3)CCNCC4)CC2)CC1.
What is the InChIKey of 4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NYPSGUJWTRVICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S.C2HF3O2/c25-19(23-16-7-5-15(6-8-16)21(26)27)13-1-3-14(4-2-13)20-24-17-9-11-22-12-10-18(17)28-20;3-2(4,5)1(6)7/h13-16,22H,1-12H2,(H,23,25)(H,26,27);(H,6,7).
What are the key properties of 4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 519.59 g/mol, XLogP of 3.50, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67710397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).