N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide

C23H25N3O2S — CID 9463652

IUPACN-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
SMILESO=C(NCc1ccccc1CN1CCCC1)c1ccc(OCc2cscn2)cc1
InChIInChI=1S/C23H25N3O2S/c27-23(18-7-9-22(10-8-18)28-15-21-16-29-17-25-21)24-13-19-5-1-2-6-20(19)14-26-11-3-4-12-26/h1-2,5-10,16-17H,3-4,11-15H2,(H,24,27)
InChIKeySEQADLKSTCLVAJ-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.25
Rot. Bonds8

About N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide

N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide (PubChem CID 9463652) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide.

Molecular Properties

Compound NameN-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
PubChem CID9463652
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC NameN-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
SMILESO=C(NCc1ccccc1CN1CCCC1)c1ccc(OCc2cscn2)cc1
InChIInChI=1S/C23H25N3O2S/c27-23(18-7-9-22(10-8-18)28-15-21-16-29-17-25-21)24-13-19-5-1-2-6-20(19)14-26-11-3-4-12-26/h1-2,5-10,16-17H,3-4,11-15H2,(H,24,27)
InChIKeySEQADLKSTCLVAJ-UHFFFAOYSA-N
XLogP4.25
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide?
The IUPAC name of N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide (CID 9463652) is N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide.
What is the SMILES notation for N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide?
The canonical SMILES for N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide is O=C(NCc1ccccc1CN1CCCC1)c1ccc(OCc2cscn2)cc1.
What is the InChIKey of N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide?
The InChIKey is SEQADLKSTCLVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c27-23(18-7-9-22(10-8-18)28-15-21-16-29-17-25-21)24-13-19-5-1-2-6-20(19)14-26-11-3-4-12-26/h1-2,5-10,16-17H,3-4,11-15H2,(H,24,27).
What are the key properties of N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide?
N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide has a molecular weight of 407.54 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide is sourced from PubChem (CID 9463652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).