2-[[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]amino]-1,3-benzothiazole-6-carbonitrile;formaldehyde

C19H16ClN5O2S — CID 143516274

IUPAC2-[[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]amino]-1,3-benzothiazole-6-carbonitrile;formaldehyde
SMILESC=O.N#Cc1ccc2nc(NN3CCN(c4ccccc4Cl)C(=O)C3)sc2c1
InChIInChI=1S/C18H14ClN5OS.CH2O/c19-13-3-1-2-4-15(13)24-8-7-23(11-17(24)25)22-18-21-14-6-5-12(10-20)9-16(14)26-18;1-2/h1-6,9H,7-8,11H2,(H,21,22);1H2
InChIKeyKJOKUUMDIJMLPU-UHFFFAOYSA-N
MW413.89 g/mol
LogP3.31
Rot. Bonds3

About 2-[[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]amino]-1,3-benzothiazole-6-carbonitrile;formaldehyde

2-[[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]amino]-1,3-benzothiazole-6-carbonitrile;formaldehyde (PubChem CID 143516274) has the molecular formula C19H16ClN5O2S and a molecular weight of 413.89 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]amino]-1,3-benzothiazole-6-carbonitrile;formaldehyde.

Molecular Properties

Compound Name2-[[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]amino]-1,3-benzothiazole-6-carbonitrile;formaldehyde
PubChem CID143516274
Molecular FormulaC19H16ClN5O2S
Molecular Weight413.89 g/mol
Exact Mass413.07
IUPAC Name2-[[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]amino]-1,3-benzothiazole-6-carbonitrile;formaldehyde
SMILESC=O.N#Cc1ccc2nc(NN3CCN(c4ccccc4Cl)C(=O)C3)sc2c1
InChIInChI=1S/C18H14ClN5OS.CH2O/c19-13-3-1-2-4-15(13)24-8-7-23(11-17(24)25)22-18-21-14-6-5-12(10-20)9-16(14)26-18;1-2/h1-6,9H,7-8,11H2,(H,21,22);1H2
InChIKeyKJOKUUMDIJMLPU-UHFFFAOYSA-N
XLogP3.31
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-cyano-1,3-benzothiazol-2-yl)benzamide
CID 25259294
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(2-oxopyrrolidin-1-yl)benzamide
CID 8927459
2-[[4-(1-pyrrolidin-1-ylethenyl)-2-pyridinyl]amino]-1,3-benzothiazole-6-carbonitrile
CID 167017639
N-(6-chloro-1,3-benzothiazol-2-yl)morpholin-4-amine
CID 83018453
6-bromo-N-piperidin-1-yl-1,3-benzothiazol-2-amine
CID 83017969
4-(2,4-dichlorophenyl)-N-(5-hydroxy-1,3-benzothiazol-2-yl)-3-oxopiperazine-1-carboxamide
CID 143516249
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 9046620
N-(2-benzamido-1,3-benzothiazol-6-yl)-4-cyanobenzamide
CID 46290848
2-(1,3-benzothiazol-2-yl)-N-[(3R)-1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]acetamide
CID 124743636
4-(1,3-benzothiazol-2-ylmethylamino)-3-chlorobenzonitrile
CID 107807802
N-(6-amino-1,3-benzothiazol-2-yl)-2-chlorobenzenesulfonamide
CID 28970981
3-chloro-4-(2-oxo-1,3-diazinan-1-yl)benzonitrile
CID 66731945

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]amino]-1,3-benzothiazole-6-carbonitrile;formaldehyde?
The IUPAC name of 2-[[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]amino]-1,3-benzothiazole-6-carbonitrile;formaldehyde (CID 143516274) is 2-[[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]amino]-1,3-benzothiazole-6-carbonitrile;formaldehyde.
What is the SMILES notation for 2-[[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]amino]-1,3-benzothiazole-6-carbonitrile;formaldehyde?
The canonical SMILES for 2-[[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]amino]-1,3-benzothiazole-6-carbonitrile;formaldehyde is C=O.N#Cc1ccc2nc(NN3CCN(c4ccccc4Cl)C(=O)C3)sc2c1.
What is the InChIKey of 2-[[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]amino]-1,3-benzothiazole-6-carbonitrile;formaldehyde?
The InChIKey is KJOKUUMDIJMLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5OS.CH2O/c19-13-3-1-2-4-15(13)24-8-7-23(11-17(24)25)22-18-21-14-6-5-12(10-20)9-16(14)26-18;1-2/h1-6,9H,7-8,11H2,(H,21,22);1H2.
What are the key properties of 2-[[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]amino]-1,3-benzothiazole-6-carbonitrile;formaldehyde?
2-[[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]amino]-1,3-benzothiazole-6-carbonitrile;formaldehyde has a molecular weight of 413.89 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]amino]-1,3-benzothiazole-6-carbonitrile;formaldehyde is sourced from PubChem (CID 143516274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).