1-[4-[4-[4-[(1S)-2-benzylsulfanyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide

C30H30N2O5S2 — CID 66577409

IUPAC1-[4-[4-[4-[(1S)-2-benzylsulfanyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)NS(C)(=O)=O)CC4)cc3)cc2)c1[C@H](O)CSCc1ccccc1
InChIInChI=1S/C30H30N2O5S2/c1-20-27(26(33)19-38-18-21-6-4-3-5-7-21)28(37-31-20)24-10-8-22(9-11-24)23-12-14-25(15-13-23)30(16-17-30)29(34)32-39(2,35)36/h3-15,26,33H,16-19H2,1-2H3,(H,32,34)/t26-/m1/s1
InChIKeyLEQFUDKLPUFWNN-AREMUKBSSA-N
MW562.71 g/mol
LogP5.39
Rot. Bonds10

About 1-[4-[4-[4-[(1S)-2-benzylsulfanyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide

1-[4-[4-[4-[(1S)-2-benzylsulfanyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide (PubChem CID 66577409) has the molecular formula C30H30N2O5S2 and a molecular weight of 562.71 g/mol. Its IUPAC name is 1-[4-[4-[4-[(1S)-2-benzylsulfanyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[4-[4-[4-[(1S)-2-benzylsulfanyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide
PubChem CID66577409
Molecular FormulaC30H30N2O5S2
Molecular Weight562.71 g/mol
Exact Mass562.16
IUPAC Name1-[4-[4-[4-[(1S)-2-benzylsulfanyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)NS(C)(=O)=O)CC4)cc3)cc2)c1[C@H](O)CSCc1ccccc1
InChIInChI=1S/C30H30N2O5S2/c1-20-27(26(33)19-38-18-21-6-4-3-5-7-21)28(37-31-20)24-10-8-22(9-11-24)23-12-14-25(15-13-23)30(16-17-30)29(34)32-39(2,35)36/h3-15,26,33H,16-19H2,1-2H3,(H,32,34)/t26-/m1/s1
InChIKeyLEQFUDKLPUFWNN-AREMUKBSSA-N
XLogP5.39
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[(1S)-2-benzylsulfanyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide?
The IUPAC name of 1-[4-[4-[4-[(1S)-2-benzylsulfanyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide (CID 66577409) is 1-[4-[4-[4-[(1S)-2-benzylsulfanyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-[4-[4-[4-[(1S)-2-benzylsulfanyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide?
The canonical SMILES for 1-[4-[4-[4-[(1S)-2-benzylsulfanyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)NS(C)(=O)=O)CC4)cc3)cc2)c1[C@H](O)CSCc1ccccc1.
What is the InChIKey of 1-[4-[4-[4-[(1S)-2-benzylsulfanyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide?
The InChIKey is LEQFUDKLPUFWNN-AREMUKBSSA-N. The full InChI is InChI=1S/C30H30N2O5S2/c1-20-27(26(33)19-38-18-21-6-4-3-5-7-21)28(37-31-20)24-10-8-22(9-11-24)23-12-14-25(15-13-23)30(16-17-30)29(34)32-39(2,35)36/h3-15,26,33H,16-19H2,1-2H3,(H,32,34)/t26-/m1/s1.
What are the key properties of 1-[4-[4-[4-[(1S)-2-benzylsulfanyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide?
1-[4-[4-[4-[(1S)-2-benzylsulfanyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide has a molecular weight of 562.71 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[(1S)-2-benzylsulfanyl-1-hydroxyethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 66577409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).