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

C28H36N2O5S2 — CID 70916780

IUPAC2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]-3-methoxybutan-2-ol
SMILESCOC(C)C(C)(O)c1cnc(-c2ccc(C(CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)[nH]2)s1
InChIInChI=1S/C28H36N2O5S2/c1-18(34-3)28(2,31)26-17-29-27(36-26)25-11-10-24(30-25)23(16-19-12-14-35-15-13-19)20-4-6-21(7-5-20)37(32,33)22-8-9-22/h4-7,10-11,17-19,22-23,30-31H,8-9,12-16H2,1-3H3
InChIKeyNKUGQIKLUNEZTR-UHFFFAOYSA-N
MW544.74 g/mol
LogP5.27
Rot. Bonds10

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

2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]-3-methoxybutan-2-ol (PubChem CID 70916780) has the molecular formula C28H36N2O5S2 and a molecular weight of 544.74 g/mol. Its IUPAC name is 2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]-3-methoxybutan-2-ol.

Molecular Properties

Compound Name2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]-3-methoxybutan-2-ol
PubChem CID70916780
Molecular FormulaC28H36N2O5S2
Molecular Weight544.74 g/mol
Exact Mass544.21
IUPAC Name2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]-3-methoxybutan-2-ol
SMILESCOC(C)C(C)(O)c1cnc(-c2ccc(C(CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)[nH]2)s1
InChIInChI=1S/C28H36N2O5S2/c1-18(34-3)28(2,31)26-17-29-27(36-26)25-11-10-24(30-25)23(16-19-12-14-35-15-13-19)20-4-6-21(7-5-20)37(32,33)22-8-9-22/h4-7,10-11,17-19,22-23,30-31H,8-9,12-16H2,1-3H3
InChIKeyNKUGQIKLUNEZTR-UHFFFAOYSA-N
XLogP5.27
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]-3-methoxybutan-2-ol?
The IUPAC name of 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) is 2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]-3-methoxybutan-2-ol.
What is the SMILES notation for 2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]-3-methoxybutan-2-ol?
The canonical SMILES for 2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]-3-methoxybutan-2-ol is COC(C)C(C)(O)c1cnc(-c2ccc(C(CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)[nH]2)s1.
What is the InChIKey of 2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]-3-methoxybutan-2-ol?
The InChIKey is NKUGQIKLUNEZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5S2/c1-18(34-3)28(2,31)26-17-29-27(36-26)25-11-10-24(30-25)23(16-19-12-14-35-15-13-19)20-4-6-21(7-5-20)37(32,33)22-8-9-22/h4-7,10-11,17-19,22-23,30-31H,8-9,12-16H2,1-3H3.
What are the key properties of 2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]-3-methoxybutan-2-ol?
2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]-3-methoxybutan-2-ol has a molecular weight of 544.74 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]-3-methoxybutan-2-ol is sourced from PubChem (CID 70916780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).