N-methyl-1-[3-(1-quinolin-8-ylsulfonylpiperidin-4-yl)oxyphenyl]-N-(thiophen-2-ylmethyl)methanamine

C27H29N3O3S2 — CID 26362853

IUPACN-methyl-1-[3-(1-quinolin-8-ylsulfonylpiperidin-4-yl)oxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
SMILESCN(Cc1cccc(OC2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)c1)Cc1cccs1
InChIInChI=1S/C27H29N3O3S2/c1-29(20-25-10-5-17-34-25)19-21-6-2-9-24(18-21)33-23-12-15-30(16-13-23)35(31,32)26-11-3-7-22-8-4-14-28-27(22)26/h2-11,14,17-18,23H,12-13,15-16,19-20H2,1H3
InChIKeyOSQKGZJTLPIYTG-UHFFFAOYSA-N
MW507.68 g/mol
LogP5.16
Rot. Bonds8

About N-methyl-1-[3-(1-quinolin-8-ylsulfonylpiperidin-4-yl)oxyphenyl]-N-(thiophen-2-ylmethyl)methanamine

N-methyl-1-[3-(1-quinolin-8-ylsulfonylpiperidin-4-yl)oxyphenyl]-N-(thiophen-2-ylmethyl)methanamine (PubChem CID 26362853) has the molecular formula C27H29N3O3S2 and a molecular weight of 507.68 g/mol. Its IUPAC name is N-methyl-1-[3-(1-quinolin-8-ylsulfonylpiperidin-4-yl)oxyphenyl]-N-(thiophen-2-ylmethyl)methanamine.

Molecular Properties

Compound NameN-methyl-1-[3-(1-quinolin-8-ylsulfonylpiperidin-4-yl)oxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
PubChem CID26362853
Molecular FormulaC27H29N3O3S2
Molecular Weight507.68 g/mol
Exact Mass507.17
IUPAC NameN-methyl-1-[3-(1-quinolin-8-ylsulfonylpiperidin-4-yl)oxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
SMILESCN(Cc1cccc(OC2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)c1)Cc1cccs1
InChIInChI=1S/C27H29N3O3S2/c1-29(20-25-10-5-17-34-25)19-21-6-2-9-24(18-21)33-23-12-15-30(16-13-23)35(31,32)26-11-3-7-22-8-4-14-28-27(22)26/h2-11,14,17-18,23H,12-13,15-16,19-20H2,1H3
InChIKeyOSQKGZJTLPIYTG-UHFFFAOYSA-N
XLogP5.16
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-[6-Methoxy-3-(4-methoxybenzenesulfonyl)quinolin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 12006038
3-(4-Ethylbenzenesulfonyl)-6-methoxy-4-(3-methylpiperidin-1-yl)quinoline
CID 16010891
8-{[4-(3-Methoxyphenyl)piperazin-1-yl]sulfonyl}quinoline
CID 16194073
6-Ethoxy-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)quinoline
CID 16807349
8-{[4-(4-Methoxyphenyl)piperazin-1-yl]sulfonyl}quinoline
CID 1299513
3-(Benzenesulfonyl)-6-ethoxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline
CID 2138476
8-[3-(Benzenesulfonyl)-6-methoxyquinolin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 5640085
8-[6-Ethoxy-3-(4-methylphenyl)sulfonylquinolin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 5640523
3-(Benzenesulfonyl)-6-methoxy-4-(4-phenylpiperazin-1-yl)quinoline
CID 12006098
3-(Benzenesulfonyl)-6-ethoxy-4-(4-phenylpiperazin-1-yl)quinoline
CID 12006129
3-(Benzenesulfonyl)-6-methoxy-4-(morpholin-4-yl)quinoline
CID 5640081
3-(Benzenesulfonyl)-6-methoxy-4-(4-methylpiperidin-1-yl)quinoline
CID 5640197

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-(1-quinolin-8-ylsulfonylpiperidin-4-yl)oxyphenyl]-N-(thiophen-2-ylmethyl)methanamine?
The IUPAC name of N-methyl-1-[3-(1-quinolin-8-ylsulfonylpiperidin-4-yl)oxyphenyl]-N-(thiophen-2-ylmethyl)methanamine (CID 26362853) is N-methyl-1-[3-(1-quinolin-8-ylsulfonylpiperidin-4-yl)oxyphenyl]-N-(thiophen-2-ylmethyl)methanamine.
What is the SMILES notation for N-methyl-1-[3-(1-quinolin-8-ylsulfonylpiperidin-4-yl)oxyphenyl]-N-(thiophen-2-ylmethyl)methanamine?
The canonical SMILES for N-methyl-1-[3-(1-quinolin-8-ylsulfonylpiperidin-4-yl)oxyphenyl]-N-(thiophen-2-ylmethyl)methanamine is CN(Cc1cccc(OC2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)c1)Cc1cccs1.
What is the InChIKey of N-methyl-1-[3-(1-quinolin-8-ylsulfonylpiperidin-4-yl)oxyphenyl]-N-(thiophen-2-ylmethyl)methanamine?
The InChIKey is OSQKGZJTLPIYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S2/c1-29(20-25-10-5-17-34-25)19-21-6-2-9-24(18-21)33-23-12-15-30(16-13-23)35(31,32)26-11-3-7-22-8-4-14-28-27(22)26/h2-11,14,17-18,23H,12-13,15-16,19-20H2,1H3.
What are the key properties of N-methyl-1-[3-(1-quinolin-8-ylsulfonylpiperidin-4-yl)oxyphenyl]-N-(thiophen-2-ylmethyl)methanamine?
N-methyl-1-[3-(1-quinolin-8-ylsulfonylpiperidin-4-yl)oxyphenyl]-N-(thiophen-2-ylmethyl)methanamine has a molecular weight of 507.68 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-(1-quinolin-8-ylsulfonylpiperidin-4-yl)oxyphenyl]-N-(thiophen-2-ylmethyl)methanamine is sourced from PubChem (CID 26362853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).