trans-(1S,2S)-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)-N-[(4-cyanophenyl)methyl]cyclopropane-1-carboxamide

C21H18ClN5O2 — CID 164905323

IUPACtrans-(1S,2S)-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)-N-[(4-cyanophenyl)methyl]cyclopropane-1-carboxamide
SMILESN#Cc1ccc(CN(Cc2nnc(N)o2)C(=O)[C@H]2C[C@@H]2c2ccccc2Cl)cc1
InChIInChI=1S/C21H18ClN5O2/c22-18-4-2-1-3-15(18)16-9-17(16)20(28)27(12-19-25-26-21(24)29-19)11-14-7-5-13(10-23)6-8-14/h1-8,16-17H,9,11-12H2,(H2,24,26)/t16-,17+/m1/s1
InChIKeyWYDIOENYRAVSKP-SJORKVTESA-N
MW407.86 g/mol
LogP3.51
Rot. Bonds6

About trans-(1S,2S)-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)-N-[(4-cyanophenyl)methyl]cyclopropane-1-carboxamide

trans-(1S,2S)-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)-N-[(4-cyanophenyl)methyl]cyclopropane-1-carboxamide (PubChem CID 164905323) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)-N-[(4-cyanophenyl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)-N-[(4-cyanophenyl)methyl]cyclopropane-1-carboxamide
PubChem CID164905323
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC Nametrans-(1S,2S)-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)-N-[(4-cyanophenyl)methyl]cyclopropane-1-carboxamide
SMILESN#Cc1ccc(CN(Cc2nnc(N)o2)C(=O)[C@H]2C[C@@H]2c2ccccc2Cl)cc1
InChIInChI=1S/C21H18ClN5O2/c22-18-4-2-1-3-15(18)16-9-17(16)20(28)27(12-19-25-26-21(24)29-19)11-14-7-5-13(10-23)6-8-14/h1-8,16-17H,9,11-12H2,(H2,24,26)/t16-,17+/m1/s1
InChIKeyWYDIOENYRAVSKP-SJORKVTESA-N
XLogP3.51
TPSA109.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)-N-[(4-cyanophenyl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)-N-[(4-cyanophenyl)methyl]cyclopropane-1-carboxamide (CID 164905323) is trans-(1S,2S)-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)-N-[(4-cyanophenyl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)-N-[(4-cyanophenyl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)-N-[(4-cyanophenyl)methyl]cyclopropane-1-carboxamide is N#Cc1ccc(CN(Cc2nnc(N)o2)C(=O)[C@H]2C[C@@H]2c2ccccc2Cl)cc1.
What is the InChIKey of trans-(1S,2S)-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)-N-[(4-cyanophenyl)methyl]cyclopropane-1-carboxamide?
The InChIKey is WYDIOENYRAVSKP-SJORKVTESA-N. The full InChI is InChI=1S/C21H18ClN5O2/c22-18-4-2-1-3-15(18)16-9-17(16)20(28)27(12-19-25-26-21(24)29-19)11-14-7-5-13(10-23)6-8-14/h1-8,16-17H,9,11-12H2,(H2,24,26)/t16-,17+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)-N-[(4-cyanophenyl)methyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)-N-[(4-cyanophenyl)methyl]cyclopropane-1-carboxamide has a molecular weight of 407.86 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)-N-[(4-cyanophenyl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 164905323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).