N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-2-carboxamide

C22H22N4O2S2 — CID 18583042

IUPACN-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-2-carboxamide
SMILESCc1cccc2sc(N(CCN3CCOCC3)C(=O)c3nc4ccccc4s3)nc12
InChIInChI=1S/C22H22N4O2S2/c1-15-5-4-8-18-19(15)24-22(30-18)26(10-9-25-11-13-28-14-12-25)21(27)20-23-16-6-2-3-7-17(16)29-20/h2-8H,9-14H2,1H3
InChIKeyCUENFAGYDWMWHS-UHFFFAOYSA-N
MW438.58 g/mol
LogP4.19
Rot. Bonds5

About N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-2-carboxamide

N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-2-carboxamide (PubChem CID 18583042) has the molecular formula C22H22N4O2S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-2-carboxamide
PubChem CID18583042
Molecular FormulaC22H22N4O2S2
Molecular Weight438.58 g/mol
Exact Mass438.12
IUPAC NameN-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-2-carboxamide
SMILESCc1cccc2sc(N(CCN3CCOCC3)C(=O)c3nc4ccccc4s3)nc12
InChIInChI=1S/C22H22N4O2S2/c1-15-5-4-8-18-19(15)24-22(30-18)26(10-9-25-11-13-28-14-12-25)21(27)20-23-16-6-2-3-7-17(16)29-20/h2-8H,9-14H2,1H3
InChIKeyCUENFAGYDWMWHS-UHFFFAOYSA-N
XLogP4.19
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-2-carboxamide (CID 18583042) is N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-2-carboxamide is Cc1cccc2sc(N(CCN3CCOCC3)C(=O)c3nc4ccccc4s3)nc12.
What is the InChIKey of N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-2-carboxamide?
The InChIKey is CUENFAGYDWMWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S2/c1-15-5-4-8-18-19(15)24-22(30-18)26(10-9-25-11-13-28-14-12-25)21(27)20-23-16-6-2-3-7-17(16)29-20/h2-8H,9-14H2,1H3.
What are the key properties of N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-2-carboxamide?
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-2-carboxamide has a molecular weight of 438.58 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 18583042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).