N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylsulfonylpiperidine-4-carboxamide

C17H23N3O3S2 — CID 6473263

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylsulfonylpiperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)Nc2sc3c(c2C#N)CCCC3)CC1
InChIInChI=1S/C17H23N3O3S2/c1-2-25(22,23)20-9-7-12(8-10-20)16(21)19-17-14(11-18)13-5-3-4-6-15(13)24-17/h12H,2-10H2,1H3,(H,19,21)
InChIKeyALFHIOOIXLYRQA-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.50
Rot. Bonds4

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylsulfonylpiperidine-4-carboxamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylsulfonylpiperidine-4-carboxamide (PubChem CID 6473263) has the molecular formula C17H23N3O3S2 and a molecular weight of 381.52 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylsulfonylpiperidine-4-carboxamide
PubChem CID6473263
Molecular FormulaC17H23N3O3S2
Molecular Weight381.52 g/mol
Exact Mass381.12
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylsulfonylpiperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)Nc2sc3c(c2C#N)CCCC3)CC1
InChIInChI=1S/C17H23N3O3S2/c1-2-25(22,23)20-9-7-12(8-10-20)16(21)19-17-14(11-18)13-5-3-4-6-15(13)24-17/h12H,2-10H2,1H3,(H,19,21)
InChIKeyALFHIOOIXLYRQA-UHFFFAOYSA-N
XLogP2.50
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide
CID 2375460
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclopropanecarboxamide
CID 679001
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)cyclobutanecarboxamide
CID 17172917
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexanecarboxamide
CID 847352
4-amino-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)cyclohexane-1-carboxamide
CID 61260760
N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-sulfamoylpiperidine-4-carboxamide
CID 99812976
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]cyclopentanecarboxamide
CID 2222044
1-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxamide
CID 7998586
2-(azocan-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 8583837
1-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]-N-cyclopropylpiperidine-4-carboxamide
CID 55916765
(3R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 95568336
methyl 2-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 132664603

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylsulfonylpiperidine-4-carboxamide (CID 6473263) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylsulfonylpiperidine-4-carboxamide is CCS(=O)(=O)N1CCC(C(=O)Nc2sc3c(c2C#N)CCCC3)CC1.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylsulfonylpiperidine-4-carboxamide?
The InChIKey is ALFHIOOIXLYRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S2/c1-2-25(22,23)20-9-7-12(8-10-20)16(21)19-17-14(11-18)13-5-3-4-6-15(13)24-17/h12H,2-10H2,1H3,(H,19,21).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylsulfonylpiperidine-4-carboxamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylsulfonylpiperidine-4-carboxamide has a molecular weight of 381.52 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 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 6473263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).