2-fluoro-N-methyl-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide

C35H44FN5O4S — CID 123625112

IUPAC2-fluoro-N-methyl-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide
SMILESCC1CC(=O)N(Cc2cc(F)c(C(=O)N(C)C3CCN(C4CCOCC4)CC3)cc2Oc2ccc(-c3nnc(C(C)C)s3)cc2)C1
InChIInChI=1S/C35H44FN5O4S/c1-22(2)33-37-38-34(46-33)24-5-7-28(8-6-24)45-31-19-29(30(36)18-25(31)21-41-20-23(3)17-32(41)42)35(43)39(4)26-9-13-40(14-10-26)27-11-15-44-16-12-27/h5-8,18-19,22-23,26-27H,9-17,20-21H2,1-4H3
InChIKeyQQRMKBCIFUJJOH-UHFFFAOYSA-N
MW649.83 g/mol
LogP6.34
Rot. Bonds9

About 2-fluoro-N-methyl-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide

2-fluoro-N-methyl-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide (PubChem CID 123625112) has the molecular formula C35H44FN5O4S and a molecular weight of 649.83 g/mol. Its IUPAC name is 2-fluoro-N-methyl-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide.

Molecular Properties

Compound Name2-fluoro-N-methyl-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide
PubChem CID123625112
Molecular FormulaC35H44FN5O4S
Molecular Weight649.83 g/mol
Exact Mass649.31
IUPAC Name2-fluoro-N-methyl-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide
SMILESCC1CC(=O)N(Cc2cc(F)c(C(=O)N(C)C3CCN(C4CCOCC4)CC3)cc2Oc2ccc(-c3nnc(C(C)C)s3)cc2)C1
InChIInChI=1S/C35H44FN5O4S/c1-22(2)33-37-38-34(46-33)24-5-7-28(8-6-24)45-31-19-29(30(36)18-25(31)21-41-20-23(3)17-32(41)42)35(43)39(4)26-9-13-40(14-10-26)27-11-15-44-16-12-27/h5-8,18-19,22-23,26-27H,9-17,20-21H2,1-4H3
InChIKeyQQRMKBCIFUJJOH-UHFFFAOYSA-N
XLogP6.34
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.83
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methyl-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide?
The IUPAC name of 2-fluoro-N-methyl-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide (CID 123625112) is 2-fluoro-N-methyl-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide.
What is the SMILES notation for 2-fluoro-N-methyl-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide?
The canonical SMILES for 2-fluoro-N-methyl-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide is CC1CC(=O)N(Cc2cc(F)c(C(=O)N(C)C3CCN(C4CCOCC4)CC3)cc2Oc2ccc(-c3nnc(C(C)C)s3)cc2)C1.
What is the InChIKey of 2-fluoro-N-methyl-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide?
The InChIKey is QQRMKBCIFUJJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44FN5O4S/c1-22(2)33-37-38-34(46-33)24-5-7-28(8-6-24)45-31-19-29(30(36)18-25(31)21-41-20-23(3)17-32(41)42)35(43)39(4)26-9-13-40(14-10-26)27-11-15-44-16-12-27/h5-8,18-19,22-23,26-27H,9-17,20-21H2,1-4H3.
What are the key properties of 2-fluoro-N-methyl-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide?
2-fluoro-N-methyl-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide has a molecular weight of 649.83 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methyl-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-5-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide is sourced from PubChem (CID 123625112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).