(2S,3S)-3-methyl-N-(4-methylsulfanylbutyl)-2-phenylazetidine-1-carboxamide

C16H24N2OS — CID 97023950

IUPAC(2S,3S)-3-methyl-N-(4-methylsulfanylbutyl)-2-phenylazetidine-1-carboxamide
SMILESCSCCCCNC(=O)N1C[C@H](C)[C@H]1c1ccccc1
InChIInChI=1S/C16H24N2OS/c1-13-12-18(15(13)14-8-4-3-5-9-14)16(19)17-10-6-7-11-20-2/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3,(H,17,19)/t13-,15-/m0/s1
InChIKeyDFGAJKPZXJYPPQ-ZFWWWQNUSA-N
MW292.45 g/mol
LogP3.53
Rot. Bonds6

About (2S,3S)-3-methyl-N-(4-methylsulfanylbutyl)-2-phenylazetidine-1-carboxamide

(2S,3S)-3-methyl-N-(4-methylsulfanylbutyl)-2-phenylazetidine-1-carboxamide (PubChem CID 97023950) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is (2S,3S)-3-methyl-N-(4-methylsulfanylbutyl)-2-phenylazetidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3S)-3-methyl-N-(4-methylsulfanylbutyl)-2-phenylazetidine-1-carboxamide
PubChem CID97023950
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name(2S,3S)-3-methyl-N-(4-methylsulfanylbutyl)-2-phenylazetidine-1-carboxamide
SMILESCSCCCCNC(=O)N1C[C@H](C)[C@H]1c1ccccc1
InChIInChI=1S/C16H24N2OS/c1-13-12-18(15(13)14-8-4-3-5-9-14)16(19)17-10-6-7-11-20-2/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3,(H,17,19)/t13-,15-/m0/s1
InChIKeyDFGAJKPZXJYPPQ-ZFWWWQNUSA-N
XLogP3.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-3-methyl-N-(4-methylsulfanylbutyl)-2-phenylazetidine-1-carboxamide
CID 97023951
(2R,3S)-N-(cyclopropylmethyl)-3-methyl-2-phenylazetidine-1-carboxamide
CID 99774852
2-(3-methylsulfanylpropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 63958574
(2R,3S)-N-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-3-methyl-2-phenylazetidine-1-carboxamide
CID 124568403
(2S,3R)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-methyl-2-phenylazetidine-1-carboxamide
CID 124840709
(2-hydroxyphenyl)-[(2S,3S)-3-methyl-2-phenylazetidin-1-yl]methanone
CID 97092730
2-(4-methylsulfanylbutylcarbamoyl)benzoic acid
CID 113487285
2-methyl-N-(4-methylsulfanylbutyl)-2-phenylmorpholine-4-carboxamide
CID 71970349
3-methyl-1-(3-methylsulfanylpropylcarbamoyl)piperidine-2-carboxylic acid
CID 107071676
3-[1-(4-methylsulfanylbutylcarbamoyl)pyrrolidin-3-yl]propanoic acid
CID 113488067
(2R)-2-amino-N-(5-methylsulfanylpentyl)-2-phenylacetamide
CID 114127295
2-[(2R,3R)-3-methyl-2-phenylazetidin-1-yl]-N-propylacetamide
CID 96569500

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-N-(4-methylsulfanylbutyl)-2-phenylazetidine-1-carboxamide?
The IUPAC name of (2S,3S)-3-methyl-N-(4-methylsulfanylbutyl)-2-phenylazetidine-1-carboxamide (CID 97023950) is (2S,3S)-3-methyl-N-(4-methylsulfanylbutyl)-2-phenylazetidine-1-carboxamide.
What is the SMILES notation for (2S,3S)-3-methyl-N-(4-methylsulfanylbutyl)-2-phenylazetidine-1-carboxamide?
The canonical SMILES for (2S,3S)-3-methyl-N-(4-methylsulfanylbutyl)-2-phenylazetidine-1-carboxamide is CSCCCCNC(=O)N1C[C@H](C)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-3-methyl-N-(4-methylsulfanylbutyl)-2-phenylazetidine-1-carboxamide?
The InChIKey is DFGAJKPZXJYPPQ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-13-12-18(15(13)14-8-4-3-5-9-14)16(19)17-10-6-7-11-20-2/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3,(H,17,19)/t13-,15-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-N-(4-methylsulfanylbutyl)-2-phenylazetidine-1-carboxamide?
(2S,3S)-3-methyl-N-(4-methylsulfanylbutyl)-2-phenylazetidine-1-carboxamide has a molecular weight of 292.45 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-N-(4-methylsulfanylbutyl)-2-phenylazetidine-1-carboxamide is sourced from PubChem (CID 97023950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).