3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxy-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide

C31H33N7O6S — CID 50914870

IUPAC3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxy-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
SMILESCc1nnc(-c2ccc(Oc3cc(OC4CCN(C)C4=O)cc(C(=O)Nc4nc(CC(=O)N5CCN(C)CC5)cs4)c3)cc2)o1
InChIInChI=1S/C31H33N7O6S/c1-19-34-35-29(42-19)20-4-6-23(7-5-20)43-24-14-21(15-25(17-24)44-26-8-9-37(3)30(26)41)28(40)33-31-32-22(18-45-31)16-27(39)38-12-10-36(2)11-13-38/h4-7,14-15,17-18,26H,8-13,16H2,1-3H3,(H,32,33,40)
InChIKeyDRXQLIAZODDGOG-UHFFFAOYSA-N
MW631.72 g/mol
LogP3.47
Rot. Bonds9

About 3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxy-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide

3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxy-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 50914870) has the molecular formula C31H33N7O6S and a molecular weight of 631.72 g/mol. Its IUPAC name is 3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxy-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxy-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
PubChem CID50914870
Molecular FormulaC31H33N7O6S
Molecular Weight631.72 g/mol
Exact Mass631.22
IUPAC Name3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxy-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
SMILESCc1nnc(-c2ccc(Oc3cc(OC4CCN(C)C4=O)cc(C(=O)Nc4nc(CC(=O)N5CCN(C)CC5)cs4)c3)cc2)o1
InChIInChI=1S/C31H33N7O6S/c1-19-34-35-29(42-19)20-4-6-23(7-5-20)43-24-14-21(15-25(17-24)44-26-8-9-37(3)30(26)41)28(40)33-31-32-22(18-45-31)16-27(39)38-12-10-36(2)11-13-38/h4-7,14-15,17-18,26H,8-13,16H2,1-3H3,(H,32,33,40)
InChIKeyDRXQLIAZODDGOG-UHFFFAOYSA-N
XLogP3.47
TPSA143.23 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.72
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxy-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxy-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxy-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide (CID 50914870) is 3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxy-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxy-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxy-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide is Cc1nnc(-c2ccc(Oc3cc(OC4CCN(C)C4=O)cc(C(=O)Nc4nc(CC(=O)N5CCN(C)CC5)cs4)c3)cc2)o1.
What is the InChIKey of 3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxy-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is DRXQLIAZODDGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O6S/c1-19-34-35-29(42-19)20-4-6-23(7-5-20)43-24-14-21(15-25(17-24)44-26-8-9-37(3)30(26)41)28(40)33-31-32-22(18-45-31)16-27(39)38-12-10-36(2)11-13-38/h4-7,14-15,17-18,26H,8-13,16H2,1-3H3,(H,32,33,40).
What are the key properties of 3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxy-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxy-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 631.72 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxy-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 50914870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).