formic acid;(2R)-2-methoxy-2-phenyl-1-[4-(thian-4-yl)-1,4-diazepan-1-yl]ethanone

C20H30N2O4S — CID 154918890

IUPACformic acid;(2R)-2-methoxy-2-phenyl-1-[4-(thian-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCO[C@@H](C(=O)N1CCCN(C2CCSCC2)CC1)c1ccccc1.O=CO
InChIInChI=1S/C19H28N2O2S.CH2O2/c1-23-18(16-6-3-2-4-7-16)19(22)21-11-5-10-20(12-13-21)17-8-14-24-15-9-17;2-1-3/h2-4,6-7,17-18H,5,8-15H2,1H3;1H,(H,2,3)/t18-;/m1./s1
InChIKeyDZTMPSWLHXFYRB-GMUIIQOCSA-N
MW394.54 g/mol
LogP2.50
Rot. Bonds4

About formic acid;(2R)-2-methoxy-2-phenyl-1-[4-(thian-4-yl)-1,4-diazepan-1-yl]ethanone

formic acid;(2R)-2-methoxy-2-phenyl-1-[4-(thian-4-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 154918890) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is formic acid;(2R)-2-methoxy-2-phenyl-1-[4-(thian-4-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Nameformic acid;(2R)-2-methoxy-2-phenyl-1-[4-(thian-4-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID154918890
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Nameformic acid;(2R)-2-methoxy-2-phenyl-1-[4-(thian-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCO[C@@H](C(=O)N1CCCN(C2CCSCC2)CC1)c1ccccc1.O=CO
InChIInChI=1S/C19H28N2O2S.CH2O2/c1-23-18(16-6-3-2-4-7-16)19(22)21-11-5-10-20(12-13-21)17-8-14-24-15-9-17;2-1-3/h2-4,6-7,17-18H,5,8-15H2,1H3;1H,(H,2,3)/t18-;/m1./s1
InChIKeyDZTMPSWLHXFYRB-GMUIIQOCSA-N
XLogP2.50
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze formic acid;(2R)-2-methoxy-2-phenyl-1-[4-(thian-4-yl)-1,4-diazepan-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-methoxy-2-phenyl-1-piperidin-1-ylethanone
CID 60775756
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxy-2-phenylethanone
CID 63310259
(3S)-1-[(2R)-2-methoxy-2-phenylacetyl]piperidine-3-carboxylic acid
CID 120684525
4-[(2R)-2-methoxy-2-phenylacetyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 138806061
3-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-methyl-3-phenylpropan-1-one;dihydrochloride
CID 119871606
1-(3-hydroxypyrrolidin-1-yl)-2-methoxy-2-phenylethanone
CID 62918304
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone
CID 66291678
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methoxy-2-phenylethanone
CID 79030711
3,3,3-trifluoro-1-[4-[(2S)-2-methoxy-2-phenylacetyl]piperazin-1-yl]propan-1-one
CID 94822095
1-(4-cyclopentylpiperazin-1-yl)-2-hydroxy-2-phenylethanone
CID 111432279
(2S)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-methoxy-2-phenylethanone
CID 124677545
(2R)-2-methoxy-1-[4-[[(2R)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]-2-phenylethanone
CID 95615873

Frequently Asked Questions

What is the IUPAC name of formic acid;(2R)-2-methoxy-2-phenyl-1-[4-(thian-4-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of formic acid;(2R)-2-methoxy-2-phenyl-1-[4-(thian-4-yl)-1,4-diazepan-1-yl]ethanone (CID 154918890) is formic acid;(2R)-2-methoxy-2-phenyl-1-[4-(thian-4-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for formic acid;(2R)-2-methoxy-2-phenyl-1-[4-(thian-4-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for formic acid;(2R)-2-methoxy-2-phenyl-1-[4-(thian-4-yl)-1,4-diazepan-1-yl]ethanone is CO[C@@H](C(=O)N1CCCN(C2CCSCC2)CC1)c1ccccc1.O=CO.
What is the InChIKey of formic acid;(2R)-2-methoxy-2-phenyl-1-[4-(thian-4-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is DZTMPSWLHXFYRB-GMUIIQOCSA-N. The full InChI is InChI=1S/C19H28N2O2S.CH2O2/c1-23-18(16-6-3-2-4-7-16)19(22)21-11-5-10-20(12-13-21)17-8-14-24-15-9-17;2-1-3/h2-4,6-7,17-18H,5,8-15H2,1H3;1H,(H,2,3)/t18-;/m1./s1.
What are the key properties of formic acid;(2R)-2-methoxy-2-phenyl-1-[4-(thian-4-yl)-1,4-diazepan-1-yl]ethanone?
formic acid;(2R)-2-methoxy-2-phenyl-1-[4-(thian-4-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 394.54 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(2R)-2-methoxy-2-phenyl-1-[4-(thian-4-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 154918890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).