N-[3-(hydroxymethyl)phenyl]-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide

C20H21N5O2S — CID 68778002

IUPACN-[3-(hydroxymethyl)phenyl]-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
SMILESO=C(Nc1cccc(CO)c1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C20H21N5O2S/c26-14-15-5-4-8-17(13-15)21-19(27)24-9-11-25(12-10-24)20-22-18(23-28-20)16-6-2-1-3-7-16/h1-8,13,26H,9-12,14H2,(H,21,27)
InChIKeyXURKSVKOOTUQAS-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.05
Rot. Bonds4

About N-[3-(hydroxymethyl)phenyl]-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide

N-[3-(hydroxymethyl)phenyl]-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide (PubChem CID 68778002) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)phenyl]-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(hydroxymethyl)phenyl]-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
PubChem CID68778002
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC NameN-[3-(hydroxymethyl)phenyl]-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
SMILESO=C(Nc1cccc(CO)c1)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C20H21N5O2S/c26-14-15-5-4-8-17(13-15)21-19(27)24-9-11-25(12-10-24)20-22-18(23-28-20)16-6-2-1-3-7-16/h1-8,13,26H,9-12,14H2,(H,21,27)
InChIKeyXURKSVKOOTUQAS-UHFFFAOYSA-N
XLogP3.05
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-pyridin-3-ylpiperazine-1-carboxamide
CID 11552354
2-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]amino]benzoic acid
CID 69297209
4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-quinolin-2-ylpiperazine-1-carboxamide
CID 68777281
4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 15979119
4-[3-(furan-2-yl)-1,2,4-thiadiazol-5-yl]-N-phenylpiperazine-1-carboxamide
CID 15979377
N-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 112725657
2-methoxy-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanone
CID 133317995
N-[3-(hydroxymethyl)phenyl]-4-(4-hydroxyphenyl)piperazine-1-carboxamide
CID 135144227
N-[3-(hydroxymethyl)phenyl]azepane-1-carboxamide
CID 79151936
2-methyl-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butan-1-one
CID 142080060
N-(1,2-benzoxazol-3-yl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide
CID 71508673
2-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 6733956

Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)phenyl]-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide?
The IUPAC name of N-[3-(hydroxymethyl)phenyl]-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide (CID 68778002) is N-[3-(hydroxymethyl)phenyl]-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[3-(hydroxymethyl)phenyl]-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[3-(hydroxymethyl)phenyl]-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide is O=C(Nc1cccc(CO)c1)N1CCN(c2nc(-c3ccccc3)ns2)CC1.
What is the InChIKey of N-[3-(hydroxymethyl)phenyl]-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide?
The InChIKey is XURKSVKOOTUQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c26-14-15-5-4-8-17(13-15)21-19(27)24-9-11-25(12-10-24)20-22-18(23-28-20)16-6-2-1-3-7-16/h1-8,13,26H,9-12,14H2,(H,21,27).
What are the key properties of N-[3-(hydroxymethyl)phenyl]-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide?
N-[3-(hydroxymethyl)phenyl]-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide has a molecular weight of 395.49 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxymethyl)phenyl]-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide is sourced from PubChem (CID 68778002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).