N-[(1R,2S)-1-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole-2-carbonyl]-2-propan-2-ylcyclopropyl]cycloheptanecarboxamide

C23H36N4O4S — CID 142188913

IUPACN-[(1R,2S)-1-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole-2-carbonyl]-2-propan-2-ylcyclopropyl]cycloheptanecarboxamide
SMILESCC(C)[C@@H]1C[C@]1(NC(=O)C1CCCCCC1)C(=O)c1nnc(SCCN2CCOCC2)o1
InChIInChI=1S/C23H36N4O4S/c1-16(2)18-15-23(18,24-20(29)17-7-5-3-4-6-8-17)19(28)21-25-26-22(31-21)32-14-11-27-9-12-30-13-10-27/h16-18H,3-15H2,1-2H3,(H,24,29)/t18-,23+/m0/s1
InChIKeyPKUJNSRIISGHKQ-FDDCHVKYSA-N
MW464.63 g/mol
LogP3.18
Rot. Bonds9

About N-[(1R,2S)-1-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole-2-carbonyl]-2-propan-2-ylcyclopropyl]cycloheptanecarboxamide

N-[(1R,2S)-1-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole-2-carbonyl]-2-propan-2-ylcyclopropyl]cycloheptanecarboxamide (PubChem CID 142188913) has the molecular formula C23H36N4O4S and a molecular weight of 464.63 g/mol. Its IUPAC name is N-[(1R,2S)-1-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole-2-carbonyl]-2-propan-2-ylcyclopropyl]cycloheptanecarboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole-2-carbonyl]-2-propan-2-ylcyclopropyl]cycloheptanecarboxamide
PubChem CID142188913
Molecular FormulaC23H36N4O4S
Molecular Weight464.63 g/mol
Exact Mass464.25
IUPAC NameN-[(1R,2S)-1-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole-2-carbonyl]-2-propan-2-ylcyclopropyl]cycloheptanecarboxamide
SMILESCC(C)[C@@H]1C[C@]1(NC(=O)C1CCCCCC1)C(=O)c1nnc(SCCN2CCOCC2)o1
InChIInChI=1S/C23H36N4O4S/c1-16(2)18-15-23(18,24-20(29)17-7-5-3-4-6-8-17)19(28)21-25-26-22(31-21)32-14-11-27-9-12-30-13-10-27/h16-18H,3-15H2,1-2H3,(H,24,29)/t18-,23+/m0/s1
InChIKeyPKUJNSRIISGHKQ-FDDCHVKYSA-N
XLogP3.18
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(1R,2S)-1-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole-2-carbonyl]-2-propan-2-ylcyclopropyl]cycloheptanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole-2-carbonyl]-2-propan-2-ylcyclopropyl]cycloheptanecarboxamide?
The IUPAC name of N-[(1R,2S)-1-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole-2-carbonyl]-2-propan-2-ylcyclopropyl]cycloheptanecarboxamide (CID 142188913) is N-[(1R,2S)-1-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole-2-carbonyl]-2-propan-2-ylcyclopropyl]cycloheptanecarboxamide.
What is the SMILES notation for N-[(1R,2S)-1-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole-2-carbonyl]-2-propan-2-ylcyclopropyl]cycloheptanecarboxamide?
The canonical SMILES for N-[(1R,2S)-1-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole-2-carbonyl]-2-propan-2-ylcyclopropyl]cycloheptanecarboxamide is CC(C)[C@@H]1C[C@]1(NC(=O)C1CCCCCC1)C(=O)c1nnc(SCCN2CCOCC2)o1.
What is the InChIKey of N-[(1R,2S)-1-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole-2-carbonyl]-2-propan-2-ylcyclopropyl]cycloheptanecarboxamide?
The InChIKey is PKUJNSRIISGHKQ-FDDCHVKYSA-N. The full InChI is InChI=1S/C23H36N4O4S/c1-16(2)18-15-23(18,24-20(29)17-7-5-3-4-6-8-17)19(28)21-25-26-22(31-21)32-14-11-27-9-12-30-13-10-27/h16-18H,3-15H2,1-2H3,(H,24,29)/t18-,23+/m0/s1.
What are the key properties of N-[(1R,2S)-1-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole-2-carbonyl]-2-propan-2-ylcyclopropyl]cycloheptanecarboxamide?
N-[(1R,2S)-1-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole-2-carbonyl]-2-propan-2-ylcyclopropyl]cycloheptanecarboxamide has a molecular weight of 464.63 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole-2-carbonyl]-2-propan-2-ylcyclopropyl]cycloheptanecarboxamide is sourced from PubChem (CID 142188913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).