N-[(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide

C18H28N4O2S — CID 91785147

IUPACN-[(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide
SMILESCSCC[C@H](NC(C)=O)C(=O)N1CCCN(c2ccnc(C)c2)CC1
InChIInChI=1S/C18H28N4O2S/c1-14-13-16(5-7-19-14)21-8-4-9-22(11-10-21)18(24)17(6-12-25-3)20-15(2)23/h5,7,13,17H,4,6,8-12H2,1-3H3,(H,20,23)/t17-/m0/s1
InChIKeyYIVDHLGEFHJYMC-KRWDZBQOSA-N
MW364.52 g/mol
LogP1.69
Rot. Bonds6

About N-[(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide

N-[(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide (PubChem CID 91785147) has the molecular formula C18H28N4O2S and a molecular weight of 364.52 g/mol. Its IUPAC name is N-[(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide
PubChem CID91785147
Molecular FormulaC18H28N4O2S
Molecular Weight364.52 g/mol
Exact Mass364.19
IUPAC NameN-[(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide
SMILESCSCC[C@H](NC(C)=O)C(=O)N1CCCN(c2ccnc(C)c2)CC1
InChIInChI=1S/C18H28N4O2S/c1-14-13-16(5-7-19-14)21-8-4-9-22(11-10-21)18(24)17(6-12-25-3)20-15(2)23/h5,7,13,17H,4,6,8-12H2,1-3H3,(H,20,23)/t17-/m0/s1
InChIKeyYIVDHLGEFHJYMC-KRWDZBQOSA-N
XLogP1.69
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 95203227
2-methoxy-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 70736871
[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea
CID 9339131
N-(1-cyclohexylethyl)-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 122565554
N-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 131899446
1-methyl-4-[4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carbonyl]imidazolidin-2-one
CID 70725845
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 35012736
N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 134059593
N-[(2S)-4-methylsulfanyl-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)butan-2-yl]acetamide
CID 70751926
2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 72853718
N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 119058491
[(2R)-1-methylazepan-2-yl]-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 97189052

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide (CID 91785147) is N-[(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide is CSCC[C@H](NC(C)=O)C(=O)N1CCCN(c2ccnc(C)c2)CC1.
What is the InChIKey of N-[(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide?
The InChIKey is YIVDHLGEFHJYMC-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H28N4O2S/c1-14-13-16(5-7-19-14)21-8-4-9-22(11-10-21)18(24)17(6-12-25-3)20-15(2)23/h5,7,13,17H,4,6,8-12H2,1-3H3,(H,20,23)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide?
N-[(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide has a molecular weight of 364.52 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 91785147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).