N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-[5-(piperidine-1-carbonyl)-1,3,4-oxadiazol-2-yl]thiophene-3-sulfonamide

C22H27N5O4S2 — CID 53133536

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-[5-(piperidine-1-carbonyl)-1,3,4-oxadiazol-2-yl]thiophene-3-sulfonamide
SMILESCc1sc(-c2nnc(C(=O)N3CCCCC3)o2)cc1S(=O)(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C22H27N5O4S2/c1-15-19(33(29,30)23-14-16-7-9-17(10-8-16)26(2)3)13-18(32-15)20-24-25-21(31-20)22(28)27-11-5-4-6-12-27/h7-10,13,23H,4-6,11-12,14H2,1-3H3
InChIKeyNWXCATOKSIQGRU-UHFFFAOYSA-N
MW489.62 g/mol
LogP3.28
Rot. Bonds7

About N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-[5-(piperidine-1-carbonyl)-1,3,4-oxadiazol-2-yl]thiophene-3-sulfonamide

N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-[5-(piperidine-1-carbonyl)-1,3,4-oxadiazol-2-yl]thiophene-3-sulfonamide (PubChem CID 53133536) has the molecular formula C22H27N5O4S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-[5-(piperidine-1-carbonyl)-1,3,4-oxadiazol-2-yl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-[5-(piperidine-1-carbonyl)-1,3,4-oxadiazol-2-yl]thiophene-3-sulfonamide
PubChem CID53133536
Molecular FormulaC22H27N5O4S2
Molecular Weight489.62 g/mol
Exact Mass489.15
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-[5-(piperidine-1-carbonyl)-1,3,4-oxadiazol-2-yl]thiophene-3-sulfonamide
SMILESCc1sc(-c2nnc(C(=O)N3CCCCC3)o2)cc1S(=O)(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C22H27N5O4S2/c1-15-19(33(29,30)23-14-16-7-9-17(10-8-16)26(2)3)13-18(32-15)20-24-25-21(31-20)22(28)27-11-5-4-6-12-27/h7-10,13,23H,4-6,11-12,14H2,1-3H3
InChIKeyNWXCATOKSIQGRU-UHFFFAOYSA-N
XLogP3.28
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methoxyphenyl)methyl]-2-methyl-5-[5-(piperidine-1-carbonyl)-1,3,4-oxadiazol-2-yl]thiophene-3-sulfonamide
CID 53133514
2-methyl-N-(2-phenylethyl)-5-[5-(pyrrolidine-1-carbonyl)-1,3,4-oxadiazol-2-yl]thiophene-3-sulfonamide
CID 53133437
N-[(4-chlorophenyl)methyl]-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-3-sulfonamide
CID 53126505
N-(2-methoxy-5-methylphenyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,3,4-oxadiazol-2-yl]thiophene-3-sulfonamide
CID 53133466
[5-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-1,3,4-oxadiazol-2-yl]-pyrrolidin-1-ylmethanone
CID 53133461
N-[(2-methoxyphenyl)methyl]-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-3-sulfonamide
CID 53126548
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-3-sulfonamide
CID 95092083
N-[(3-methoxyphenyl)methyl]-4-[5-(pyrrolidine-1-carbonyl)-1,3,4-oxadiazol-2-yl]thiophene-2-sulfonamide
CID 53127446
5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-[(4-methoxyphenyl)methyl]-2-methylbenzenesulfonamide
CID 53205155
5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-N-[(4-chlorophenyl)methyl]-2-methylbenzenesulfonamide
CID 53205141
N-(2,6-dimethylphenyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-3-sulfonamide
CID 53126513
N-(3,4-dimethoxyphenyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-3-sulfonamide
CID 53011733

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-[5-(piperidine-1-carbonyl)-1,3,4-oxadiazol-2-yl]thiophene-3-sulfonamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-[5-(piperidine-1-carbonyl)-1,3,4-oxadiazol-2-yl]thiophene-3-sulfonamide (CID 53133536) is N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-[5-(piperidine-1-carbonyl)-1,3,4-oxadiazol-2-yl]thiophene-3-sulfonamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-[5-(piperidine-1-carbonyl)-1,3,4-oxadiazol-2-yl]thiophene-3-sulfonamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-[5-(piperidine-1-carbonyl)-1,3,4-oxadiazol-2-yl]thiophene-3-sulfonamide is Cc1sc(-c2nnc(C(=O)N3CCCCC3)o2)cc1S(=O)(=O)NCc1ccc(N(C)C)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-[5-(piperidine-1-carbonyl)-1,3,4-oxadiazol-2-yl]thiophene-3-sulfonamide?
The InChIKey is NWXCATOKSIQGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S2/c1-15-19(33(29,30)23-14-16-7-9-17(10-8-16)26(2)3)13-18(32-15)20-24-25-21(31-20)22(28)27-11-5-4-6-12-27/h7-10,13,23H,4-6,11-12,14H2,1-3H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-[5-(piperidine-1-carbonyl)-1,3,4-oxadiazol-2-yl]thiophene-3-sulfonamide?
N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-[5-(piperidine-1-carbonyl)-1,3,4-oxadiazol-2-yl]thiophene-3-sulfonamide has a molecular weight of 489.62 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-[5-(piperidine-1-carbonyl)-1,3,4-oxadiazol-2-yl]thiophene-3-sulfonamide is sourced from PubChem (CID 53133536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).