N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide

C20H21ClN4O4S2 — CID 55687080

IUPACN-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
SMILESO=C(CCCc1nc(-c2cccs2)no1)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H21ClN4O4S2/c21-15-9-8-14(13-17(15)31(27,28)25-10-1-2-11-25)22-18(26)6-3-7-19-23-20(24-29-19)16-5-4-12-30-16/h4-5,8-9,12-13H,1-3,6-7,10-11H2,(H,22,26)
InChIKeyMCBKPMABIMQJNF-UHFFFAOYSA-N
MW481.00 g/mol
LogP4.20
Rot. Bonds8

About N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide

N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide (PubChem CID 55687080) has the molecular formula C20H21ClN4O4S2 and a molecular weight of 481.00 g/mol. Its IUPAC name is N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide.

Molecular Properties

Compound NameN-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
PubChem CID55687080
Molecular FormulaC20H21ClN4O4S2
Molecular Weight481.00 g/mol
Exact Mass480.07
IUPAC NameN-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
SMILESO=C(CCCc1nc(-c2cccs2)no1)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H21ClN4O4S2/c21-15-9-8-14(13-17(15)31(27,28)25-10-1-2-11-25)22-18(26)6-3-7-19-23-20(24-29-19)16-5-4-12-30-16/h4-5,8-9,12-13H,1-3,6-7,10-11H2,(H,22,26)
InChIKeyMCBKPMABIMQJNF-UHFFFAOYSA-N
XLogP4.20
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-piperidin-1-ylsulfonylphenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 134049827
N-(4-iodophenyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 38888106
N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 60548847
N-(2-piperidin-1-yl-3-pyridinyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 55978291
N-(4-piperidin-1-ylphenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 39995844
N-methyl-3-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]benzamide
CID 38924123
N-[4-(dimethylamino)-3,5-difluorophenyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 55862290
N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43935194
1-[5-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]-2-pyridinyl]piperidine-3-carboxamide
CID 55969957
N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 55857526
N-(1-methylsulfonylpiperidin-4-yl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 86989875
N-(4-methylsulfonylphenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18089801

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide?
The IUPAC name of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide (CID 55687080) is N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide.
What is the SMILES notation for N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide?
The canonical SMILES for N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide is O=C(CCCc1nc(-c2cccs2)no1)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide?
The InChIKey is MCBKPMABIMQJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4S2/c21-15-9-8-14(13-17(15)31(27,28)25-10-1-2-11-25)22-18(26)6-3-7-19-23-20(24-29-19)16-5-4-12-30-16/h4-5,8-9,12-13H,1-3,6-7,10-11H2,(H,22,26).
What are the key properties of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide?
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide has a molecular weight of 481.00 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide is sourced from PubChem (CID 55687080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).