2-[2-[5-[2-(1H-imidazol-2-yl)ethyl]-2-[2-(1,2-oxazol-3-yl)ethyl]-1-(piperidin-1-ylmethyl)-1-[2-(1H-pyrrol-2-yl)ethyl]-1,3-thiazol-4-yl]ethyl]-1,3-oxazole

C30H39N7O2S — CID 141120177

IUPAC2-[2-[5-[2-(1H-imidazol-2-yl)ethyl]-2-[2-(1,2-oxazol-3-yl)ethyl]-1-(piperidin-1-ylmethyl)-1-[2-(1H-pyrrol-2-yl)ethyl]-1,3-thiazol-4-yl]ethyl]-1,3-oxazole
SMILESc1c[nH]c(CCS2(CN3CCCCC3)C(CCc3ccon3)=NC(CCc3ncco3)=C2CCc2ncc[nH]2)c1
InChIInChI=1S/C30H39N7O2S/c1-2-18-37(19-3-1)23-40(22-13-24-5-4-14-31-24)27(8-9-28-32-15-16-33-28)26(7-10-29-34-17-21-38-29)35-30(40)11-6-25-12-20-39-36-25/h4-5,12,14-17,20-21,31H,1-3,6-11,13,18-19,22-23H2,(H,32,33)
InChIKeyCLVLDJBADNSGQB-UHFFFAOYSA-N
MW561.76 g/mol
LogP6.03
Rot. Bonds14

About 2-[2-[5-[2-(1H-imidazol-2-yl)ethyl]-2-[2-(1,2-oxazol-3-yl)ethyl]-1-(piperidin-1-ylmethyl)-1-[2-(1H-pyrrol-2-yl)ethyl]-1,3-thiazol-4-yl]ethyl]-1,3-oxazole

2-[2-[5-[2-(1H-imidazol-2-yl)ethyl]-2-[2-(1,2-oxazol-3-yl)ethyl]-1-(piperidin-1-ylmethyl)-1-[2-(1H-pyrrol-2-yl)ethyl]-1,3-thiazol-4-yl]ethyl]-1,3-oxazole (PubChem CID 141120177) has the molecular formula C30H39N7O2S and a molecular weight of 561.76 g/mol. Its IUPAC name is 2-[2-[5-[2-(1H-imidazol-2-yl)ethyl]-2-[2-(1,2-oxazol-3-yl)ethyl]-1-(piperidin-1-ylmethyl)-1-[2-(1H-pyrrol-2-yl)ethyl]-1,3-thiazol-4-yl]ethyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[2-[5-[2-(1H-imidazol-2-yl)ethyl]-2-[2-(1,2-oxazol-3-yl)ethyl]-1-(piperidin-1-ylmethyl)-1-[2-(1H-pyrrol-2-yl)ethyl]-1,3-thiazol-4-yl]ethyl]-1,3-oxazole
PubChem CID141120177
Molecular FormulaC30H39N7O2S
Molecular Weight561.76 g/mol
Exact Mass561.29
IUPAC Name2-[2-[5-[2-(1H-imidazol-2-yl)ethyl]-2-[2-(1,2-oxazol-3-yl)ethyl]-1-(piperidin-1-ylmethyl)-1-[2-(1H-pyrrol-2-yl)ethyl]-1,3-thiazol-4-yl]ethyl]-1,3-oxazole
SMILESc1c[nH]c(CCS2(CN3CCCCC3)C(CCc3ccon3)=NC(CCc3ncco3)=C2CCc2ncc[nH]2)c1
InChIInChI=1S/C30H39N7O2S/c1-2-18-37(19-3-1)23-40(22-13-24-5-4-14-31-24)27(8-9-28-32-15-16-33-28)26(7-10-29-34-17-21-38-29)35-30(40)11-6-25-12-20-39-36-25/h4-5,12,14-17,20-21,31H,1-3,6-11,13,18-19,22-23H2,(H,32,33)
InChIKeyCLVLDJBADNSGQB-UHFFFAOYSA-N
XLogP6.03
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.76
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-[5-[2-(1H-imidazol-2-yl)ethyl]-2-[2-(1,2-oxazol-3-yl)ethyl]-1-(piperidin-1-ylmethyl)-1-[2-(1H-pyrrol-2-yl)ethyl]-1,3-thiazol-4-yl]ethyl]-1,3-oxazole with MolForge

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Related Compounds

2-[3-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-1-(1H-pyrrol-2-yl)-2-thiophen-2-yl-3H-pyrazol-5-yl]-1,3-oxazole
CID 140973569
2-[4-(1,2-oxazol-3-yl)-2-pyridin-2-yl-3-(1H-pyrrol-2-yl)-6-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-2-thiophen-2-yl-4H-pyrimidin-5-yl]-1,3-oxazole
CID 141019119
2-[1-(furan-2-yl)-6-(1H-imidazol-2-yl)-5-(1,2-oxazol-3-yl)-3-(1,2-thiazol-3-yl)-2H-pyrazin-2-yl]-1,3-oxazole
CID 141063728
ethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);2-methyl-1,3-oxazole;3-methyl-1,2-oxazole;4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;1-methylpyrrole;2-methyl-1H-pyrrole;3-methyl-1H-pyrrole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole
CID 160863990

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[2-(1H-imidazol-2-yl)ethyl]-2-[2-(1,2-oxazol-3-yl)ethyl]-1-(piperidin-1-ylmethyl)-1-[2-(1H-pyrrol-2-yl)ethyl]-1,3-thiazol-4-yl]ethyl]-1,3-oxazole?
The IUPAC name of 2-[2-[5-[2-(1H-imidazol-2-yl)ethyl]-2-[2-(1,2-oxazol-3-yl)ethyl]-1-(piperidin-1-ylmethyl)-1-[2-(1H-pyrrol-2-yl)ethyl]-1,3-thiazol-4-yl]ethyl]-1,3-oxazole (CID 141120177) is 2-[2-[5-[2-(1H-imidazol-2-yl)ethyl]-2-[2-(1,2-oxazol-3-yl)ethyl]-1-(piperidin-1-ylmethyl)-1-[2-(1H-pyrrol-2-yl)ethyl]-1,3-thiazol-4-yl]ethyl]-1,3-oxazole.
What is the SMILES notation for 2-[2-[5-[2-(1H-imidazol-2-yl)ethyl]-2-[2-(1,2-oxazol-3-yl)ethyl]-1-(piperidin-1-ylmethyl)-1-[2-(1H-pyrrol-2-yl)ethyl]-1,3-thiazol-4-yl]ethyl]-1,3-oxazole?
The canonical SMILES for 2-[2-[5-[2-(1H-imidazol-2-yl)ethyl]-2-[2-(1,2-oxazol-3-yl)ethyl]-1-(piperidin-1-ylmethyl)-1-[2-(1H-pyrrol-2-yl)ethyl]-1,3-thiazol-4-yl]ethyl]-1,3-oxazole is c1c[nH]c(CCS2(CN3CCCCC3)C(CCc3ccon3)=NC(CCc3ncco3)=C2CCc2ncc[nH]2)c1.
What is the InChIKey of 2-[2-[5-[2-(1H-imidazol-2-yl)ethyl]-2-[2-(1,2-oxazol-3-yl)ethyl]-1-(piperidin-1-ylmethyl)-1-[2-(1H-pyrrol-2-yl)ethyl]-1,3-thiazol-4-yl]ethyl]-1,3-oxazole?
The InChIKey is CLVLDJBADNSGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O2S/c1-2-18-37(19-3-1)23-40(22-13-24-5-4-14-31-24)27(8-9-28-32-15-16-33-28)26(7-10-29-34-17-21-38-29)35-30(40)11-6-25-12-20-39-36-25/h4-5,12,14-17,20-21,31H,1-3,6-11,13,18-19,22-23H2,(H,32,33).
What are the key properties of 2-[2-[5-[2-(1H-imidazol-2-yl)ethyl]-2-[2-(1,2-oxazol-3-yl)ethyl]-1-(piperidin-1-ylmethyl)-1-[2-(1H-pyrrol-2-yl)ethyl]-1,3-thiazol-4-yl]ethyl]-1,3-oxazole?
2-[2-[5-[2-(1H-imidazol-2-yl)ethyl]-2-[2-(1,2-oxazol-3-yl)ethyl]-1-(piperidin-1-ylmethyl)-1-[2-(1H-pyrrol-2-yl)ethyl]-1,3-thiazol-4-yl]ethyl]-1,3-oxazole has a molecular weight of 561.76 g/mol, XLogP of 6.03, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[2-(1H-imidazol-2-yl)ethyl]-2-[2-(1,2-oxazol-3-yl)ethyl]-1-(piperidin-1-ylmethyl)-1-[2-(1H-pyrrol-2-yl)ethyl]-1,3-thiazol-4-yl]ethyl]-1,3-oxazole is sourced from PubChem (CID 141120177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).