N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide

C24H31N3O4S2 — CID 55334164

IUPACN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)CC2)c(C)c1
InChIInChI=1S/C24H31N3O4S2/c1-15-8-9-20(16(2)14-15)33(30,31)27-12-10-17(11-13-27)23(29)26-24-21(22(25)28)18-6-4-3-5-7-19(18)32-24/h8-9,14,17H,3-7,10-13H2,1-2H3,(H2,25,28)(H,26,29)
InChIKeyTZHZVKZZNISWEV-UHFFFAOYSA-N
MW489.66 g/mol
LogP3.77
Rot. Bonds5

About N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide

N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 55334164) has the molecular formula C24H31N3O4S2 and a molecular weight of 489.66 g/mol. Its IUPAC name is N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID55334164
Molecular FormulaC24H31N3O4S2
Molecular Weight489.66 g/mol
Exact Mass489.18
IUPAC NameN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)CC2)c(C)c1
InChIInChI=1S/C24H31N3O4S2/c1-15-8-9-20(16(2)14-15)33(30,31)27-12-10-17(11-13-27)23(29)26-24-21(22(25)28)18-6-4-3-5-7-19(18)32-24/h8-9,14,17H,3-7,10-13H2,1-2H3,(H2,25,28)(H,26,29)
InChIKeyTZHZVKZZNISWEV-UHFFFAOYSA-N
XLogP3.77
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16934240
N-(3,4-dimethylphenyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26915423
1-(2,4-dimethylphenyl)sulfonyl-N-(4-hydroxyphenyl)piperidine-4-carboxamide
CID 71540714
2-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 55334254
2-[(4-methylphenyl)sulfonylcarbonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 23827579
1-(2,4-dimethylphenyl)sulfonyl-N-[4-(methylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 24687024
ethyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 26253148
1-(2,4-dimethylphenyl)sulfonyl-N-(2-piperidin-1-ylphenyl)piperidine-4-carboxamide
CID 26520191
1-(2,4-dimethylphenyl)sulfonyl-N-(4-methylsulfonylphenyl)piperidine-4-carboxamide
CID 26239250
N-(3,4-dichlorophenyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 71540946
N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-sulfamoylpiperidine-4-carboxamide
CID 99812976
N-(6-amino-3-pyridinyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 119515400

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide (CID 55334164) is N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)CC2)c(C)c1.
What is the InChIKey of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is TZHZVKZZNISWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S2/c1-15-8-9-20(16(2)14-15)33(30,31)27-12-10-17(11-13-27)23(29)26-24-21(22(25)28)18-6-4-3-5-7-19(18)32-24/h8-9,14,17H,3-7,10-13H2,1-2H3,(H2,25,28)(H,26,29).
What are the key properties of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide?
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 489.66 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 55334164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).