benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;benzyl N-[(1S,3S,5R)-3-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate

C50H50F6N10O7S2 — CID 158935438

About benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;benzyl N-[(1S,3S,5R)-3-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate

benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;benzyl N-[(1S,3S,5R)-3-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 158935438) has the molecular formula C50H50F6N10O7S2 and a molecular weight of 1081.13 g/mol. Its IUPAC name is benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;benzyl N-[(1S,3S,5R)-3-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;benzyl N-[(1S,3S,5R)-3-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate
• PubChem CID: 158935438
• Molecular Formula: C50H50F6N10O7S2
• Molecular Weight: 1081.13 g/mol
• Exact Mass: 1080.32
• IUPAC Name: benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;benzyl N-[(1S,3S,5R)-3-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate
• SMILES: O=C(N[C@@H]1C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C[C@H](c2ncco2)C1)OCc1ccccc1.O=CCNC(=O)[C@@H]1C[C@H](NC(=O)OCc2ccccc2)C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1
• InChI: InChI=1S/C25H26F3N5O4S.C25H24F3N5O3S/c26-25(27,28)12-19-11-20-21(30-14-31-23(20)38-19)32-17-8-16(22(35)29-6-7-34)9-18(10-17)33-24(36)37-13-15-4-2-1-3-5-15;26-25(27,28)12-19-11-20-21(30-14-31-23(20)37-19)32-17-8-16(22-29-6-7-35-22)9-18(10-17)33-24(34)36-13-15-4-2-1-3-5-15/h1-5,7,11,14,16-18H,6,8-10,12-13H2,(H,29,35)(H,33,36)(H,30,31,32);1-7,11,14,16-18H,8-10,12-13H2,(H,33,34)(H,30,31,32)/t2*16-,17+,18-/m00/s1
• InChIKey: JJOWVTAHUIWVFL-LLVAEMQGSA-N
• XLogP: 9.81
• TPSA: 224.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.13
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;benzyl N-[(1S,3S,5R)-3-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate?

The IUPAC name of benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;benzyl N-[(1S,3S,5R)-3-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate (CID 158935438) is benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;benzyl N-[(1S,3S,5R)-3-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate.

What is the SMILES notation for benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;benzyl N-[(1S,3S,5R)-3-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate?

The canonical SMILES for benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;benzyl N-[(1S,3S,5R)-3-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate is O=C(N[C@@H]1C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C[C@H](c2ncco2)C1)OCc1ccccc1.O=CCNC(=O)[C@@H]1C[C@H](NC(=O)OCc2ccccc2)C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1.

What is the InChIKey of benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;benzyl N-[(1S,3S,5R)-3-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate?

The InChIKey is JJOWVTAHUIWVFL-LLVAEMQGSA-N. The full InChI is InChI=1S/C25H26F3N5O4S.C25H24F3N5O3S/c26-25(27,28)12-19-11-20-21(30-14-31-23(20)38-19)32-17-8-16(22(35)29-6-7-34)9-18(10-17)33-24(36)37-13-15-4-2-1-3-5-15;26-25(27,28)12-19-11-20-21(30-14-31-23(20)37-19)32-17-8-16(22-29-6-7-35-22)9-18(10-17)33-24(34)36-13-15-4-2-1-3-5-15/h1-5,7,11,14,16-18H,6,8-10,12-13H2,(H,29,35)(H,33,36)(H,30,31,32);1-7,11,14,16-18H,8-10,12-13H2,(H,33,34)(H,30,31,32)/t2*16-,17+,18-/m00/s1.

What are the key properties of benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;benzyl N-[(1S,3S,5R)-3-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate?

benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;benzyl N-[(1S,3S,5R)-3-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 1081.13 g/mol, XLogP of 9.81, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1S,3S,5R)-3-(1,3-oxazol-2-yl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;benzyl N-[(1S,3S,5R)-3-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 158935438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).