N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-(2-morpholin-4-ylethyl)benzamide

C22H21ClN4O2S — CID 29138718

IUPACN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-(2-morpholin-4-ylethyl)benzamide
SMILESCc1c(Cl)ccc2sc(N(CCN3CCOCC3)C(=O)c3ccc(C#N)cc3)nc12
InChIInChI=1S/C22H21ClN4O2S/c1-15-18(23)6-7-19-20(15)25-22(30-19)27(9-8-26-10-12-29-13-11-26)21(28)17-4-2-16(14-24)3-5-17/h2-7H,8-13H2,1H3
InChIKeyXSTBLZGNISIFNX-UHFFFAOYSA-N
MW440.96 g/mol
LogP4.11
Rot. Bonds5

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-(2-morpholin-4-ylethyl)benzamide

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 29138718) has the molecular formula C22H21ClN4O2S and a molecular weight of 440.96 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID29138718
Molecular FormulaC22H21ClN4O2S
Molecular Weight440.96 g/mol
Exact Mass440.11
IUPAC NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-(2-morpholin-4-ylethyl)benzamide
SMILESCc1c(Cl)ccc2sc(N(CCN3CCOCC3)C(=O)c3ccc(C#N)cc3)nc12
InChIInChI=1S/C22H21ClN4O2S/c1-15-18(23)6-7-19-20(15)25-22(30-19)27(9-8-26-10-12-29-13-11-26)21(28)17-4-2-16(14-24)3-5-17/h2-7H,8-13H2,1H3
InChIKeyXSTBLZGNISIFNX-UHFFFAOYSA-N
XLogP4.11
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chloro-1,3-benzothiazol-2-yl)-4-cyano-N-(2-morpholin-4-ylethyl)benzamide
CID 18583090
N-(4-chloro-1,3-benzothiazol-2-yl)-4-cyano-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069502
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 18583482
4-tert-butyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999805
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 29138709
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44936960
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 29073622
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide
CID 43997568
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29073717
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44937094
5-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)furan-2-carboxamide
CID 43997358
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44900552

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-(2-morpholin-4-ylethyl)benzamide (CID 29138718) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-(2-morpholin-4-ylethyl)benzamide is Cc1c(Cl)ccc2sc(N(CCN3CCOCC3)C(=O)c3ccc(C#N)cc3)nc12.
What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is XSTBLZGNISIFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S/c1-15-18(23)6-7-19-20(15)25-22(30-19)27(9-8-26-10-12-29-13-11-26)21(28)17-4-2-16(14-24)3-5-17/h2-7H,8-13H2,1H3.
What are the key properties of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-(2-morpholin-4-ylethyl)benzamide?
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 440.96 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 29138718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).