N,N-diethyl-2-[4-(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide

C21H34N4O4S2 — CID 55603050

IUPACN,N-diethyl-2-[4-(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)c2sccc2S(=O)(=O)N2CCCCC2)CC1
InChIInChI=1S/C21H34N4O4S2/c1-3-23(4-2)19(26)17-22-10-8-11-24(15-14-22)21(27)20-18(9-16-30-20)31(28,29)25-12-6-5-7-13-25/h9,16H,3-8,10-15,17H2,1-2H3
InChIKeyKHYSMWYWWMFGSN-UHFFFAOYSA-N
MW470.66 g/mol
LogP1.94
Rot. Bonds7

About N,N-diethyl-2-[4-(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide

N,N-diethyl-2-[4-(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 55603050) has the molecular formula C21H34N4O4S2 and a molecular weight of 470.66 g/mol. Its IUPAC name is N,N-diethyl-2-[4-(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[4-(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide
PubChem CID55603050
Molecular FormulaC21H34N4O4S2
Molecular Weight470.66 g/mol
Exact Mass470.20
IUPAC NameN,N-diethyl-2-[4-(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)c2sccc2S(=O)(=O)N2CCCCC2)CC1
InChIInChI=1S/C21H34N4O4S2/c1-3-23(4-2)19(26)17-22-10-8-11-24(15-14-22)21(27)20-18(9-16-30-20)31(28,29)25-12-6-5-7-13-25/h9,16H,3-8,10-15,17H2,1-2H3
InChIKeyKHYSMWYWWMFGSN-UHFFFAOYSA-N
XLogP1.94
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.66
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

piperidin-1-yl-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
CID 51338450
(4-methylpiperazin-1-yl)-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
CID 134033914
[4-(2-methylpropyl)piperazin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
CID 134033896
2,2-dimethyl-1-[4-(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 55588563
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
CID 37209168
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(3-piperidin-1-ylsulfonylthiophen-2-yl)methanone
CID 55463965
1,4-diazepan-1-yl-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride
CID 119414812
3-piperidin-1-ylsulfonyl-N,N-dipropylthiophene-2-carboxamide
CID 55524372
N,N-diethyl-2-[4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazin-1-yl]acetamide
CID 55452089
[3-(methylamino)piperidin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone;hydrochloride
CID 119488448
N,N-diethyl-2-[4-(2-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 55627639
N,N-diethyl-2-[4-[1-(thiophene-2-carbonyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 55642349

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[4-(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide (CID 55603050) is N,N-diethyl-2-[4-(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[4-(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[4-(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide is CCN(CC)C(=O)CN1CCCN(C(=O)c2sccc2S(=O)(=O)N2CCCCC2)CC1.
What is the InChIKey of N,N-diethyl-2-[4-(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is KHYSMWYWWMFGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4S2/c1-3-23(4-2)19(26)17-22-10-8-11-24(15-14-22)21(27)20-18(9-16-30-20)31(28,29)25-12-6-5-7-13-25/h9,16H,3-8,10-15,17H2,1-2H3.
What are the key properties of N,N-diethyl-2-[4-(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide?
N,N-diethyl-2-[4-(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 470.66 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 55603050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).