4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide

C22H26N4O2S — CID 162628174

IUPAC4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide
SMILESCc1nnc(CCNC(=O)c2ccc(-c3ccc(CN(C)C)cc3CO)cc2)s1
InChIInChI=1S/C22H26N4O2S/c1-15-24-25-21(29-15)10-11-23-22(28)18-7-5-17(6-8-18)20-9-4-16(13-26(2)3)12-19(20)14-27/h4-9,12,27H,10-11,13-14H2,1-3H3,(H,23,28)
InChIKeyLSEMIWCPMGPJKV-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.04
Rot. Bonds8

About 4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide

4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide (PubChem CID 162628174) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide
PubChem CID162628174
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide
SMILESCc1nnc(CCNC(=O)c2ccc(-c3ccc(CN(C)C)cc3CO)cc2)s1
InChIInChI=1S/C22H26N4O2S/c1-15-24-25-21(29-15)10-11-23-22(28)18-7-5-17(6-8-18)20-9-4-16(13-26(2)3)12-19(20)14-27/h4-9,12,27H,10-11,13-14H2,1-3H3,(H,23,28)
InChIKeyLSEMIWCPMGPJKV-UHFFFAOYSA-N
XLogP3.04
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide
CID 56882872
N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 90651661
4-[(dimethylamino)methyl]-N-(3-hydroxypropyl)benzamide
CID 43500357
4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylbenzamide
CID 164688280
N-cyclopropyl-3-[4-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]-4-methylbenzamide
CID 91394925
2-chloro-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide
CID 110870261
(2R)-2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]acetamide
CID 97200798
methyl N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]carbamate
CID 110870268
[5-[(dimethylamino)methyl]-2-[4-(1-methoxyethyl)phenyl]phenyl]methanol
CID 163304853
N-[2-[4-[(dimethylamino)methyl]phenyl]ethyl]quinoxaline-6-carboxamide
CID 166286953
4-[(dimethylamino)methyl]-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]benzamide
CID 56790596
4-(4-methyl-1,3-thiazol-2-yl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 51100707

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide?
The IUPAC name of 4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide (CID 162628174) is 4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide.
What is the SMILES notation for 4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide?
The canonical SMILES for 4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide is Cc1nnc(CCNC(=O)c2ccc(-c3ccc(CN(C)C)cc3CO)cc2)s1.
What is the InChIKey of 4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide?
The InChIKey is LSEMIWCPMGPJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-15-24-25-21(29-15)10-11-23-22(28)18-7-5-17(6-8-18)20-9-4-16(13-26(2)3)12-19(20)14-27/h4-9,12,27H,10-11,13-14H2,1-3H3,(H,23,28).
What are the key properties of 4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide?
4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide has a molecular weight of 410.54 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(dimethylamino)methyl]-2-(hydroxymethyl)phenyl]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide is sourced from PubChem (CID 162628174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).