2-(2-methoxyethoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide

C22H27N3O5S2 — CID 17355942

IUPAC2-(2-methoxyethoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
SMILESCOCCOc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H27N3O5S2/c1-29-15-16-30-20-8-4-3-7-19(20)21(26)24-22(31)23-17-9-11-18(12-10-17)32(27,28)25-13-5-2-6-14-25/h3-4,7-12H,2,5-6,13-16H2,1H3,(H2,23,24,26,31)
InChIKeyQXEVVECTCZTHJX-UHFFFAOYSA-N
MW477.61 g/mol
LogP3.01
Rot. Bonds8

About 2-(2-methoxyethoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide

2-(2-methoxyethoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide (PubChem CID 17355942) has the molecular formula C22H27N3O5S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-(2-methoxyethoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
PubChem CID17355942
Molecular FormulaC22H27N3O5S2
Molecular Weight477.61 g/mol
Exact Mass477.14
IUPAC Name2-(2-methoxyethoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
SMILESCOCCOc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H27N3O5S2/c1-29-15-16-30-20-8-4-3-7-19(20)21(26)24-22(31)23-17-9-11-18(12-10-17)32(27,28)25-13-5-2-6-14-25/h3-4,7-12H,2,5-6,13-16H2,1H3,(H2,23,24,26,31)
InChIKeyQXEVVECTCZTHJX-UHFFFAOYSA-N
XLogP3.01
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355940
2-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4954618
2-(2-ethoxyethoxy)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 17122717
2-propoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 4947884
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350416
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953019
2-(2-methoxyethoxy)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17355372
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-pentoxybenzamide
CID 4947253
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methylpropoxy)benzamide
CID 4945392
5-bromo-2-(2-methoxyethoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
CID 17357554
N-[(4-chlorophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355885
N-[(4-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355891

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide?
The IUPAC name of 2-(2-methoxyethoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide (CID 17355942) is 2-(2-methoxyethoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-(2-methoxyethoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-(2-methoxyethoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide is COCCOc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-(2-methoxyethoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide?
The InChIKey is QXEVVECTCZTHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S2/c1-29-15-16-30-20-8-4-3-7-19(20)21(26)24-22(31)23-17-9-11-18(12-10-17)32(27,28)25-13-5-2-6-14-25/h3-4,7-12H,2,5-6,13-16H2,1H3,(H2,23,24,26,31).
What are the key properties of 2-(2-methoxyethoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide?
2-(2-methoxyethoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide has a molecular weight of 477.61 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17355942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).