[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium

C16H18N3OS+ — CID 8516885

IUPAC[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium
SMILESC[C@@H](C(=O)Nc1cccc(C#N)c1)[NH+](C)Cc1cccs1
InChIInChI=1S/C16H17N3OS/c1-12(19(2)11-15-7-4-8-21-15)16(20)18-14-6-3-5-13(9-14)10-17/h3-9,12H,11H2,1-2H3,(H,18,20)/p+1/t12-/m0/s1
InChIKeyPCNSJZVYRAUMLX-LBPRGKRZSA-O
MW300.41 g/mol
LogP1.66
Rot. Bonds5

About [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium (PubChem CID 8516885) has the molecular formula C16H18N3OS+ and a molecular weight of 300.41 g/mol. Its IUPAC name is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium
PubChem CID8516885
Molecular FormulaC16H18N3OS+
Molecular Weight300.41 g/mol
Exact Mass300.12
IUPAC Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium
SMILESC[C@@H](C(=O)Nc1cccc(C#N)c1)[NH+](C)Cc1cccs1
InChIInChI=1S/C16H17N3OS/c1-12(19(2)11-15-7-4-8-21-15)16(20)18-14-6-3-5-13(9-14)10-17/h3-9,12H,11H2,1-2H3,(H,18,20)/p+1/t12-/m0/s1
InChIKeyPCNSJZVYRAUMLX-LBPRGKRZSA-O
XLogP1.66
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8516814
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8516879
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 8517202
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium
CID 7928209
(2S)-2-amino-N-(3-cyanophenyl)propanamide
CID 22690609
N-(3-cyanophenyl)-2-(diethylamino)propanamide
CID 43176773
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-ethyl-(thiophen-2-ylmethyl)azanium
CID 8769698
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8516915
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 8508854
N-(3-cyanophenyl)-3-(ethylamino)-2-methylpropanamide
CID 62853412
2-butan-2-ylsulfinyl-N-(3-cyanophenyl)propanamide
CID 64690055
[(2S)-1-anilino-1-oxopropan-2-yl]-ethyl-(thiophen-2-ylmethyl)azanium
CID 8718586

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium?
The IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium (CID 8516885) is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium is C[C@@H](C(=O)Nc1cccc(C#N)c1)[NH+](C)Cc1cccs1.
What is the InChIKey of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium?
The InChIKey is PCNSJZVYRAUMLX-LBPRGKRZSA-O. The full InChI is InChI=1S/C16H17N3OS/c1-12(19(2)11-15-7-4-8-21-15)16(20)18-14-6-3-5-13(9-14)10-17/h3-9,12H,11H2,1-2H3,(H,18,20)/p+1/t12-/m0/s1.
What are the key properties of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium?
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium has a molecular weight of 300.41 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 8516885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).