N-[(4-phenylsulfanyloxan-4-yl)methyl]-1-thiophen-2-ylcyclopentane-1-carboxamide

C22H27NO2S2 — CID 90523284

IUPACN-[(4-phenylsulfanyloxan-4-yl)methyl]-1-thiophen-2-ylcyclopentane-1-carboxamide
SMILESO=C(NCC1(Sc2ccccc2)CCOCC1)C1(c2cccs2)CCCC1
InChIInChI=1S/C22H27NO2S2/c24-20(22(10-4-5-11-22)19-9-6-16-26-19)23-17-21(12-14-25-15-13-21)27-18-7-2-1-3-8-18/h1-3,6-9,16H,4-5,10-15,17H2,(H,23,24)
InChIKeySCHBEOHFMOHYDE-UHFFFAOYSA-N
MW401.60 g/mol
LogP5.02
Rot. Bonds6

About N-[(4-phenylsulfanyloxan-4-yl)methyl]-1-thiophen-2-ylcyclopentane-1-carboxamide

N-[(4-phenylsulfanyloxan-4-yl)methyl]-1-thiophen-2-ylcyclopentane-1-carboxamide (PubChem CID 90523284) has the molecular formula C22H27NO2S2 and a molecular weight of 401.60 g/mol. Its IUPAC name is N-[(4-phenylsulfanyloxan-4-yl)methyl]-1-thiophen-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-phenylsulfanyloxan-4-yl)methyl]-1-thiophen-2-ylcyclopentane-1-carboxamide
PubChem CID90523284
Molecular FormulaC22H27NO2S2
Molecular Weight401.60 g/mol
Exact Mass401.15
IUPAC NameN-[(4-phenylsulfanyloxan-4-yl)methyl]-1-thiophen-2-ylcyclopentane-1-carboxamide
SMILESO=C(NCC1(Sc2ccccc2)CCOCC1)C1(c2cccs2)CCCC1
InChIInChI=1S/C22H27NO2S2/c24-20(22(10-4-5-11-22)19-9-6-16-26-19)23-17-21(12-14-25-15-13-21)27-18-7-2-1-3-8-18/h1-3,6-9,16H,4-5,10-15,17H2,(H,23,24)
InChIKeySCHBEOHFMOHYDE-UHFFFAOYSA-N
XLogP5.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.60
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methoxyphenyl)-N-[(4-phenylsulfanyloxan-4-yl)methyl]oxane-4-carboxamide
CID 90604708
1-cyclopropyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 90604890
1-cycloheptyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 90604925
1-amino-N-[(1-phenylsulfanylcyclopentyl)methyl]cyclopropane-1-carboxamide;hydrochloride
CID 119782632
N-methyl-N'-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide
CID 90604785
2,2-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]propanamide
CID 90604589
N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-thiophen-2-ylcyclopentane-1-carboxamide
CID 71782161
1-amino-N-[(1-phenylsulfanylcyclopropyl)methyl]cyclopentane-1-carboxamide
CID 119323183
N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-1-thiophen-2-ylcyclopentane-1-carboxamide
CID 90581131
1-benzhydryl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 72717034
2-ethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide
CID 90604592
1-amino-N-[(1-phenylsulfanylcyclopropyl)methyl]cyclohexane-1-carboxamide
CID 119323193

Frequently Asked Questions

What is the IUPAC name of N-[(4-phenylsulfanyloxan-4-yl)methyl]-1-thiophen-2-ylcyclopentane-1-carboxamide?
The IUPAC name of N-[(4-phenylsulfanyloxan-4-yl)methyl]-1-thiophen-2-ylcyclopentane-1-carboxamide (CID 90523284) is N-[(4-phenylsulfanyloxan-4-yl)methyl]-1-thiophen-2-ylcyclopentane-1-carboxamide.
What is the SMILES notation for N-[(4-phenylsulfanyloxan-4-yl)methyl]-1-thiophen-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for N-[(4-phenylsulfanyloxan-4-yl)methyl]-1-thiophen-2-ylcyclopentane-1-carboxamide is O=C(NCC1(Sc2ccccc2)CCOCC1)C1(c2cccs2)CCCC1.
What is the InChIKey of N-[(4-phenylsulfanyloxan-4-yl)methyl]-1-thiophen-2-ylcyclopentane-1-carboxamide?
The InChIKey is SCHBEOHFMOHYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2S2/c24-20(22(10-4-5-11-22)19-9-6-16-26-19)23-17-21(12-14-25-15-13-21)27-18-7-2-1-3-8-18/h1-3,6-9,16H,4-5,10-15,17H2,(H,23,24).
What are the key properties of N-[(4-phenylsulfanyloxan-4-yl)methyl]-1-thiophen-2-ylcyclopentane-1-carboxamide?
N-[(4-phenylsulfanyloxan-4-yl)methyl]-1-thiophen-2-ylcyclopentane-1-carboxamide has a molecular weight of 401.60 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-phenylsulfanyloxan-4-yl)methyl]-1-thiophen-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 90523284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).