(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]methanone

C21H25N3O5S2 — CID 45281699

IUPAC(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]methanone
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N2CCc3sccc3C2C)CC1
InChIInChI=1S/C21H25N3O5S2/c1-14-3-4-17(24(26)27)13-20(14)31(28,29)22-9-5-16(6-10-22)21(25)23-11-7-19-18(15(23)2)8-12-30-19/h3-4,8,12-13,15-16H,5-7,9-11H2,1-2H3
InChIKeyJUAUKHLDNCAFAF-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.51
Rot. Bonds4

About (4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]methanone

(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 45281699) has the molecular formula C21H25N3O5S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is (4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID45281699
Molecular FormulaC21H25N3O5S2
Molecular Weight463.58 g/mol
Exact Mass463.12
IUPAC Name(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]methanone
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N2CCc3sccc3C2C)CC1
InChIInChI=1S/C21H25N3O5S2/c1-14-3-4-17(24(26)27)13-20(14)31(28,29)22-9-5-16(6-10-22)21(25)23-11-7-19-18(15(23)2)8-12-30-19/h3-4,8,12-13,15-16H,5-7,9-11H2,1-2H3
InChIKeyJUAUKHLDNCAFAF-UHFFFAOYSA-N
XLogP3.51
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 112767510
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone
CID 119401571
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 24517813
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119401570
[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 17477657
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 55876388
[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-piperidin-4-ylmethanone
CID 119265544
1-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-thiophen-2-ylphenyl)piperidine-4-carboxamide
CID 24568033
1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 26823166
[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(4-nitrophenyl)methanone
CID 8948751
1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585251
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979756

Frequently Asked Questions

What is the IUPAC name of (4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of (4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]methanone (CID 45281699) is (4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for (4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for (4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]methanone is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N2CCc3sccc3C2C)CC1.
What is the InChIKey of (4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is JUAUKHLDNCAFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S2/c1-14-3-4-17(24(26)27)13-20(14)31(28,29)22-9-5-16(6-10-22)21(25)23-11-7-19-18(15(23)2)8-12-30-19/h3-4,8,12-13,15-16H,5-7,9-11H2,1-2H3.
What are the key properties of (4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]methanone?
(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 463.58 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 45281699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).