N,N-dimethyl-3-[4-(3-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]propane-1-sulfonamide;formic acid

C17H29N3O5S2 — CID 154920261

IUPACN,N-dimethyl-3-[4-(3-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]propane-1-sulfonamide;formic acid
SMILESCc1ccsc1C(=O)N1CCCN(CCCS(=O)(=O)N(C)C)CC1.O=CO
InChIInChI=1S/C16H27N3O3S2.CH2O2/c1-14-6-12-23-15(14)16(20)19-9-4-7-18(10-11-19)8-5-13-24(21,22)17(2)3;2-1-3/h6,12H,4-5,7-11,13H2,1-3H3;1H,(H,2,3)
InChIKeyOVBVZKUXOCQSMW-UHFFFAOYSA-N
MW419.57 g/mol
LogP1.19
Rot. Bonds6

About N,N-dimethyl-3-[4-(3-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]propane-1-sulfonamide;formic acid

N,N-dimethyl-3-[4-(3-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]propane-1-sulfonamide;formic acid (PubChem CID 154920261) has the molecular formula C17H29N3O5S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-(3-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]propane-1-sulfonamide;formic acid.

Molecular Properties

Compound NameN,N-dimethyl-3-[4-(3-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]propane-1-sulfonamide;formic acid
PubChem CID154920261
Molecular FormulaC17H29N3O5S2
Molecular Weight419.57 g/mol
Exact Mass419.15
IUPAC NameN,N-dimethyl-3-[4-(3-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]propane-1-sulfonamide;formic acid
SMILESCc1ccsc1C(=O)N1CCCN(CCCS(=O)(=O)N(C)C)CC1.O=CO
InChIInChI=1S/C16H27N3O3S2.CH2O2/c1-14-6-12-23-15(14)16(20)19-9-4-7-18(10-11-19)8-5-13-24(21,22)17(2)3;2-1-3/h6,12H,4-5,7-11,13H2,1-3H3;1H,(H,2,3)
InChIKeyOVBVZKUXOCQSMW-UHFFFAOYSA-N
XLogP1.19
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide
CID 56521181
[4-[[(2R)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 95615876
[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone
CID 138806075
(3-methylthiophen-2-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 51143710
3-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide
CID 56521179
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 31594710
1-(3-methylthiophene-2-carbonyl)piperidin-4-one
CID 24696594
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 51177009
(3-methylthiophen-2-yl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 146061262
2-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]acetic acid
CID 78980342
N-(2,6-dimethylphenyl)-2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 22107886
1-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55470352

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[4-(3-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]propane-1-sulfonamide;formic acid?
The IUPAC name of N,N-dimethyl-3-[4-(3-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]propane-1-sulfonamide;formic acid (CID 154920261) is N,N-dimethyl-3-[4-(3-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]propane-1-sulfonamide;formic acid.
What is the SMILES notation for N,N-dimethyl-3-[4-(3-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]propane-1-sulfonamide;formic acid?
The canonical SMILES for N,N-dimethyl-3-[4-(3-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]propane-1-sulfonamide;formic acid is Cc1ccsc1C(=O)N1CCCN(CCCS(=O)(=O)N(C)C)CC1.O=CO.
What is the InChIKey of N,N-dimethyl-3-[4-(3-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]propane-1-sulfonamide;formic acid?
The InChIKey is OVBVZKUXOCQSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S2.CH2O2/c1-14-6-12-23-15(14)16(20)19-9-4-7-18(10-11-19)8-5-13-24(21,22)17(2)3;2-1-3/h6,12H,4-5,7-11,13H2,1-3H3;1H,(H,2,3).
What are the key properties of N,N-dimethyl-3-[4-(3-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]propane-1-sulfonamide;formic acid?
N,N-dimethyl-3-[4-(3-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]propane-1-sulfonamide;formic acid has a molecular weight of 419.57 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[4-(3-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]propane-1-sulfonamide;formic acid is sourced from PubChem (CID 154920261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).