N-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide

C18H18N4O4S3 — CID 121464850

IUPACN-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide
SMILESCS(=O)(=O)N1CCN(C(=O)c2ccsc2NC(=O)c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H18N4O4S3/c1-29(25,26)22-9-7-21(8-10-22)18(24)12-6-11-27-16(12)20-15(23)17-19-13-4-2-3-5-14(13)28-17/h2-6,11H,7-10H2,1H3,(H,20,23)
InChIKeyWTWIYLFBMBPACT-UHFFFAOYSA-N
MW450.57 g/mol
LogP2.33
Rot. Bonds4

About N-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide

N-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide (PubChem CID 121464850) has the molecular formula C18H18N4O4S3 and a molecular weight of 450.57 g/mol. Its IUPAC name is N-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide
PubChem CID121464850
Molecular FormulaC18H18N4O4S3
Molecular Weight450.57 g/mol
Exact Mass450.05
IUPAC NameN-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide
SMILESCS(=O)(=O)N1CCN(C(=O)c2ccsc2NC(=O)c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H18N4O4S3/c1-29(25,26)22-9-7-21(8-10-22)18(24)12-6-11-27-16(12)20-15(23)17-19-13-4-2-3-5-14(13)28-17/h2-6,11H,7-10H2,1H3,(H,20,23)
InChIKeyWTWIYLFBMBPACT-UHFFFAOYSA-N
XLogP2.33
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide with MolForge

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Related Compounds

ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]sulfamate
CID 86582593
methyl 3-[[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]amino]propanoate
CID 121464857
N-[3-(ethylcarbamoylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide
CID 86582594
1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 100816307
3-(1,3-benzothiazol-2-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one
CID 24667275
2-[ethyl(methyl)amino]ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate
CID 121467082
N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide
CID 91814331
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
CID 112825032
N-phenyl-1,3-benzothiazole-2-carboxamide
CID 900706
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
ethyl 4-[4-[[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 44949735
1,3-benzothiazol-2-yl-[4-(2-hydroxypropyl)piperazin-1-yl]methanone;hydrochloride
CID 71783267

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide (CID 121464850) is N-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide is CS(=O)(=O)N1CCN(C(=O)c2ccsc2NC(=O)c2nc3ccccc3s2)CC1.
What is the InChIKey of N-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is WTWIYLFBMBPACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S3/c1-29(25,26)22-9-7-21(8-10-22)18(24)12-6-11-27-16(12)20-15(23)17-19-13-4-2-3-5-14(13)28-17/h2-6,11H,7-10H2,1H3,(H,20,23).
What are the key properties of N-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide?
N-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 450.57 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylsulfonylpiperazine-1-carbonyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 121464850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).