(5S,7S)-5-[(2,2,2-trifluoroethanethioyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbothioamide

C20H18F3N3OS2 — CID 25114031

IUPAC(5S,7S)-5-[(2,2,2-trifluoroethanethioyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbothioamide
SMILESNC(=S)c1ccc2c(c1)Oc1ccccc1[C@@H]1C[C@@H](NC(=S)C(F)(F)F)CCN21
InChIInChI=1S/C20H18F3N3OS2/c21-20(22,23)19(29)25-12-7-8-26-14-6-5-11(18(24)28)9-17(14)27-16-4-2-1-3-13(16)15(26)10-12/h1-6,9,12,15H,7-8,10H2,(H2,24,28)(H,25,29)/t12-,15-/m0/s1
InChIKeyHMLOAQYZDJTMFR-WFASDCNBSA-N
MW437.51 g/mol
LogP4.62
Rot. Bonds2

About (5S,7S)-5-[(2,2,2-trifluoroethanethioyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbothioamide

(5S,7S)-5-[(2,2,2-trifluoroethanethioyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbothioamide (PubChem CID 25114031) has the molecular formula C20H18F3N3OS2 and a molecular weight of 437.51 g/mol. Its IUPAC name is (5S,7S)-5-[(2,2,2-trifluoroethanethioyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbothioamide.

Molecular Properties

Compound Name(5S,7S)-5-[(2,2,2-trifluoroethanethioyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbothioamide
PubChem CID25114031
Molecular FormulaC20H18F3N3OS2
Molecular Weight437.51 g/mol
Exact Mass437.08
IUPAC Name(5S,7S)-5-[(2,2,2-trifluoroethanethioyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbothioamide
SMILESNC(=S)c1ccc2c(c1)Oc1ccccc1[C@@H]1C[C@@H](NC(=S)C(F)(F)F)CCN21
InChIInChI=1S/C20H18F3N3OS2/c21-20(22,23)19(29)25-12-7-8-26-14-6-5-11(18(24)28)9-17(14)27-16-4-2-1-3-13(16)15(26)10-12/h1-6,9,12,15H,7-8,10H2,(H2,24,28)(H,25,29)/t12-,15-/m0/s1
InChIKeyHMLOAQYZDJTMFR-WFASDCNBSA-N
XLogP4.62
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S,7S)-5-[(2,2,2-trifluoroethanethioyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbothioamide with MolForge

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Related Compounds

N-(17-cyano-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)-2,2,2-trifluoroacetamide
CID 87230517
14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-ylmethanamine
CID 70636665
N-(17-cyano-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)-2,2,2-trifluoroacetamide
CID 87231641
2,2,2-trifluoro-N-[(5S,7R)-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl]acetamide
CID 87086485
N-[(5S,7S)-17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]acetamide
CID 25113798
(5S,7R)-14-methyl-N-propyl-5-[(2,2,2-trifluoroacetyl)amino]-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carboxamide
CID 87086461
N-[(5S,7R)-17-cyano-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2,2,2-trifluoroacetamide
CID 87086478
N-[(6R,7S)-18-bromo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide
CID 87537740
14-oxa-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
CID 21258045
N-[(6S,7S)-18-acetyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide
CID 87537322
3-(3-carboxy-9H-xanthen-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 141148539
2,2,2-trifluoro-1-[4-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]piperidin-1-yl]ethanone
CID 58661997

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-5-[(2,2,2-trifluoroethanethioyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbothioamide?
The IUPAC name of (5S,7S)-5-[(2,2,2-trifluoroethanethioyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbothioamide (CID 25114031) is (5S,7S)-5-[(2,2,2-trifluoroethanethioyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbothioamide.
What is the SMILES notation for (5S,7S)-5-[(2,2,2-trifluoroethanethioyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbothioamide?
The canonical SMILES for (5S,7S)-5-[(2,2,2-trifluoroethanethioyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbothioamide is NC(=S)c1ccc2c(c1)Oc1ccccc1[C@@H]1C[C@@H](NC(=S)C(F)(F)F)CCN21.
What is the InChIKey of (5S,7S)-5-[(2,2,2-trifluoroethanethioyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbothioamide?
The InChIKey is HMLOAQYZDJTMFR-WFASDCNBSA-N. The full InChI is InChI=1S/C20H18F3N3OS2/c21-20(22,23)19(29)25-12-7-8-26-14-6-5-11(18(24)28)9-17(14)27-16-4-2-1-3-13(16)15(26)10-12/h1-6,9,12,15H,7-8,10H2,(H2,24,28)(H,25,29)/t12-,15-/m0/s1.
What are the key properties of (5S,7S)-5-[(2,2,2-trifluoroethanethioyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbothioamide?
(5S,7S)-5-[(2,2,2-trifluoroethanethioyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbothioamide has a molecular weight of 437.51 g/mol, XLogP of 4.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5-[(2,2,2-trifluoroethanethioyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbothioamide is sourced from PubChem (CID 25114031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).