N-(2,6-diethylphenyl)-2-[4-(2-phenylsulfanylpyridine-3-carbonyl)-1,4-diazepan-1-yl]acetamide

C29H34N4O2S — CID 3333788

IUPACN-(2,6-diethylphenyl)-2-[4-(2-phenylsulfanylpyridine-3-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESCCc1cccc(CC)c1NC(=O)CN1CCCN(C(=O)c2cccnc2Sc2ccccc2)CC1
InChIInChI=1S/C29H34N4O2S/c1-3-22-11-8-12-23(4-2)27(22)31-26(34)21-32-17-10-18-33(20-19-32)29(35)25-15-9-16-30-28(25)36-24-13-6-5-7-14-24/h5-9,11-16H,3-4,10,17-21H2,1-2H3,(H,31,34)
InChIKeyPBCSWLOMTBXVBA-UHFFFAOYSA-N
MW502.68 g/mol
LogP5.14
Rot. Bonds8

About N-(2,6-diethylphenyl)-2-[4-(2-phenylsulfanylpyridine-3-carbonyl)-1,4-diazepan-1-yl]acetamide

N-(2,6-diethylphenyl)-2-[4-(2-phenylsulfanylpyridine-3-carbonyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 3333788) has the molecular formula C29H34N4O2S and a molecular weight of 502.68 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-2-[4-(2-phenylsulfanylpyridine-3-carbonyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-2-[4-(2-phenylsulfanylpyridine-3-carbonyl)-1,4-diazepan-1-yl]acetamide
PubChem CID3333788
Molecular FormulaC29H34N4O2S
Molecular Weight502.68 g/mol
Exact Mass502.24
IUPAC NameN-(2,6-diethylphenyl)-2-[4-(2-phenylsulfanylpyridine-3-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESCCc1cccc(CC)c1NC(=O)CN1CCCN(C(=O)c2cccnc2Sc2ccccc2)CC1
InChIInChI=1S/C29H34N4O2S/c1-3-22-11-8-12-23(4-2)27(22)31-26(34)21-32-17-10-18-33(20-19-32)29(35)25-15-9-16-30-28(25)36-24-13-6-5-7-14-24/h5-9,11-16H,3-4,10,17-21H2,1-2H3,(H,31,34)
InChIKeyPBCSWLOMTBXVBA-UHFFFAOYSA-N
XLogP5.14
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-phenylsulfanyl-3-pyridinyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55850271
(2-phenylsulfanyl-3-pyridinyl)-pyrrolidin-1-ylmethanone
CID 78774467
2-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 74224973
[4-(2-methylsulfonylethyl)piperazin-1-yl]-(2-phenylsulfanyl-3-pyridinyl)methanone
CID 56533625
methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]acetate
CID 3729051
N-ethyl-2-[4-(2-methylsulfanylpyridine-3-carbonyl)piperazin-1-yl]acetamide
CID 46448693
N-(2,6-diethylphenyl)-2-(4-formylpiperazin-1-yl)acetamide
CID 108995795
N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]acetamide
CID 74229360
N-(2,6-diethylphenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 3729037
2-phenylsulfanyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 55532652
2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carbonyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 24668595
3-ethyl-2-[(2-piperidin-1-ylacetyl)amino]benzoate
CID 154825525

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-2-[4-(2-phenylsulfanylpyridine-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(2,6-diethylphenyl)-2-[4-(2-phenylsulfanylpyridine-3-carbonyl)-1,4-diazepan-1-yl]acetamide (CID 3333788) is N-(2,6-diethylphenyl)-2-[4-(2-phenylsulfanylpyridine-3-carbonyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-2-[4-(2-phenylsulfanylpyridine-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(2,6-diethylphenyl)-2-[4-(2-phenylsulfanylpyridine-3-carbonyl)-1,4-diazepan-1-yl]acetamide is CCc1cccc(CC)c1NC(=O)CN1CCCN(C(=O)c2cccnc2Sc2ccccc2)CC1.
What is the InChIKey of N-(2,6-diethylphenyl)-2-[4-(2-phenylsulfanylpyridine-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is PBCSWLOMTBXVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2S/c1-3-22-11-8-12-23(4-2)27(22)31-26(34)21-32-17-10-18-33(20-19-32)29(35)25-15-9-16-30-28(25)36-24-13-6-5-7-14-24/h5-9,11-16H,3-4,10,17-21H2,1-2H3,(H,31,34).
What are the key properties of N-(2,6-diethylphenyl)-2-[4-(2-phenylsulfanylpyridine-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
N-(2,6-diethylphenyl)-2-[4-(2-phenylsulfanylpyridine-3-carbonyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 502.68 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-2-[4-(2-phenylsulfanylpyridine-3-carbonyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 3333788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).