5-[2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]ethyl]-3H-1,3,4-oxadiazol-2-one

C27H30N4O5S2 — CID 59331399

IUPAC5-[2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]ethyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(CCc2cnc(-c3ccc(C(CC4CCOCC4)c4ccc(S(=O)(=O)C5CC5)cc4)[nH]3)s2)o1
InChIInChI=1S/C27H30N4O5S2/c32-27-31-30-25(36-27)10-3-19-16-28-26(37-19)24-9-8-23(29-24)22(15-17-11-13-35-14-12-17)18-1-4-20(5-2-18)38(33,34)21-6-7-21/h1-2,4-5,8-9,16-17,21-22,29H,3,6-7,10-15H2,(H,31,32)
InChIKeyHMDSCPHUJKBUTO-UHFFFAOYSA-N
MW554.69 g/mol
LogP4.48
Rot. Bonds10

About 5-[2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]ethyl]-3H-1,3,4-oxadiazol-2-one

5-[2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]ethyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 59331399) has the molecular formula C27H30N4O5S2 and a molecular weight of 554.69 g/mol. Its IUPAC name is 5-[2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]ethyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]ethyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID59331399
Molecular FormulaC27H30N4O5S2
Molecular Weight554.69 g/mol
Exact Mass554.17
IUPAC Name5-[2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]ethyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(CCc2cnc(-c3ccc(C(CC4CCOCC4)c4ccc(S(=O)(=O)C5CC5)cc4)[nH]3)s2)o1
InChIInChI=1S/C27H30N4O5S2/c32-27-31-30-25(36-27)10-3-19-16-28-26(37-19)24-9-8-23(29-24)22(15-17-11-13-35-14-12-17)18-1-4-20(5-2-18)38(33,34)21-6-7-21/h1-2,4-5,8-9,16-17,21-22,29H,3,6-7,10-15H2,(H,31,32)
InChIKeyHMDSCPHUJKBUTO-UHFFFAOYSA-N
XLogP4.48
TPSA130.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.69
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]ethyl]-3H-1,3,4-oxadiazol-2-one with MolForge

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Related Compounds

2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-thiazole
CID 59331223
2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]-3-methoxybutan-2-ol
CID 70916780
6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine-3-carboxylic acid
CID 59331614
5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrole-2-carboxylic acid
CID 59331501
1-[4-[[6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]ethanone
CID 25107074
2-[5-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine
CID 59331433
5-chloro-2-[5-[1-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazole
CID 59331557
2-[2-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-5-fluoro-1H-imidazol-4-yl]pyridine
CID 59331317
tert-butyl-[1-[6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-3-methyl-1H-pyrrol-2-yl]-3-pyridinyl]ethoxy]-dimethylsilane
CID 59331595
(2R)-2-(4-cyclopropylsulfonylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 24906075
2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid
CID 21093929
4-[5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrol-2-yl]-1-methylimidazole
CID 59331505

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]ethyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]ethyl]-3H-1,3,4-oxadiazol-2-one (CID 59331399) is 5-[2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]ethyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]ethyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]ethyl]-3H-1,3,4-oxadiazol-2-one is O=c1[nH]nc(CCc2cnc(-c3ccc(C(CC4CCOCC4)c4ccc(S(=O)(=O)C5CC5)cc4)[nH]3)s2)o1.
What is the InChIKey of 5-[2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]ethyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is HMDSCPHUJKBUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5S2/c32-27-31-30-25(36-27)10-3-19-16-28-26(37-19)24-9-8-23(29-24)22(15-17-11-13-35-14-12-17)18-1-4-20(5-2-18)38(33,34)21-6-7-21/h1-2,4-5,8-9,16-17,21-22,29H,3,6-7,10-15H2,(H,31,32).
What are the key properties of 5-[2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]ethyl]-3H-1,3,4-oxadiazol-2-one?
5-[2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]ethyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 554.69 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]ethyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 59331399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).