ethyl N-[2-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate

C16H25N3O5S2 — CID 56558739

IUPACethyl N-[2-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate
SMILESCCOC(=O)NCCNC(=O)C1CCCN(S(=O)(=O)c2ccc(C)s2)C1
InChIInChI=1S/C16H25N3O5S2/c1-3-24-16(21)18-9-8-17-15(20)13-5-4-10-19(11-13)26(22,23)14-7-6-12(2)25-14/h6-7,13H,3-5,8-11H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyNFBJFRIOQNMXNT-UHFFFAOYSA-N
MW403.53 g/mol
LogP1.32
Rot. Bonds7

About ethyl N-[2-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate

ethyl N-[2-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate (PubChem CID 56558739) has the molecular formula C16H25N3O5S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is ethyl N-[2-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate
PubChem CID56558739
Molecular FormulaC16H25N3O5S2
Molecular Weight403.53 g/mol
Exact Mass403.12
IUPAC Nameethyl N-[2-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate
SMILESCCOC(=O)NCCNC(=O)C1CCCN(S(=O)(=O)c2ccc(C)s2)C1
InChIInChI=1S/C16H25N3O5S2/c1-3-24-16(21)18-9-8-17-15(20)13-5-4-10-19(11-13)26(22,23)14-7-6-12(2)25-14/h6-7,13H,3-5,8-11H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyNFBJFRIOQNMXNT-UHFFFAOYSA-N
XLogP1.32
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(5-methylthiophen-2-yl)sulfonyl-N-propylpiperidine-3-carboxamide
CID 34827204
N-[2-(ethylamino)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119509213
ethyl N-[2-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate
CID 56558612
N-[2-(2,6-dimethylphenoxy)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 55717146
N-[4-(4-methylpiperazin-1-yl)butyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 55656566
N-(3-amino-2-methylpropyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 119996944
N-butan-2-yl-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 46547457
2,2-dimethyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
CID 119250310
(3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 38554962
1-(5-methylthiophen-2-yl)sulfonyl-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
CID 55526975
N-[3-(aminomethyl)pentan-3-yl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119571833
N-(2-aminoethyl)-1-(5-ethylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 119971441

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate?
The IUPAC name of ethyl N-[2-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate (CID 56558739) is ethyl N-[2-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for ethyl N-[2-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate is CCOC(=O)NCCNC(=O)C1CCCN(S(=O)(=O)c2ccc(C)s2)C1.
What is the InChIKey of ethyl N-[2-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate?
The InChIKey is NFBJFRIOQNMXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O5S2/c1-3-24-16(21)18-9-8-17-15(20)13-5-4-10-19(11-13)26(22,23)14-7-6-12(2)25-14/h6-7,13H,3-5,8-11H2,1-2H3,(H,17,20)(H,18,21).
What are the key properties of ethyl N-[2-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate?
ethyl N-[2-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate has a molecular weight of 403.53 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 56558739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).