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

C25H26F3N5O4S — CID 151153952

IUPACbenzyl N-[(1S,3S,5R)-3-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate
SMILESO=CCNC(=O)[C@@H]1C[C@H](NC(=O)OCc2ccccc2)C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1
InChIInChI=1S/C25H26F3N5O4S/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/h1-5,7,11,14,16-18H,6,8-10,12-13H2,(H,29,35)(H,33,36)(H,30,31,32)/t16-,17+,18-/m0/s1
InChIKeyMYUWYNJSPVUBBL-KSZLIROESA-N
MW549.58 g/mol
LogP3.99
Rot. Bonds9

About 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-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 151153952) has the molecular formula C25H26F3N5O4S and a molecular weight of 549.58 g/mol. Its IUPAC name is 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 Namebenzyl N-[(1S,3S,5R)-3-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate
PubChem CID151153952
Molecular FormulaC25H26F3N5O4S
Molecular Weight549.58 g/mol
Exact Mass549.17
IUPAC Namebenzyl N-[(1S,3S,5R)-3-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate
SMILESO=CCNC(=O)[C@@H]1C[C@H](NC(=O)OCc2ccccc2)C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1
InChIInChI=1S/C25H26F3N5O4S/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/h1-5,7,11,14,16-18H,6,8-10,12-13H2,(H,29,35)(H,33,36)(H,30,31,32)/t16-,17+,18-/m0/s1
InChIKeyMYUWYNJSPVUBBL-KSZLIROESA-N
XLogP3.99
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 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-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate (CID 151153952) is 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-(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-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate is 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-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate?
The InChIKey is MYUWYNJSPVUBBL-KSZLIROESA-N. The full InChI is InChI=1S/C25H26F3N5O4S/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/h1-5,7,11,14,16-18H,6,8-10,12-13H2,(H,29,35)(H,33,36)(H,30,31,32)/t16-,17+,18-/m0/s1.
What are the key properties of 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-(2-oxoethylcarbamoyl)-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 549.58 g/mol, XLogP of 3.99, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 151153952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).