N-(1-benzothiophen-3-ylmethyl)-4-methyl-7-morpholin-4-yl-1,3-benzothiazole-2-carboxamide

C22H21N3O2S2 — CID 67563047

IUPACN-(1-benzothiophen-3-ylmethyl)-4-methyl-7-morpholin-4-yl-1,3-benzothiazole-2-carboxamide
SMILESCc1ccc(N2CCOCC2)c2sc(C(=O)NCc3csc4ccccc34)nc12
InChIInChI=1S/C22H21N3O2S2/c1-14-6-7-17(25-8-10-27-11-9-25)20-19(14)24-22(29-20)21(26)23-12-15-13-28-18-5-3-2-4-16(15)18/h2-7,13H,8-12H2,1H3,(H,23,26)
InChIKeyDDLSFFGDGPMIMJ-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.59
Rot. Bonds4

About N-(1-benzothiophen-3-ylmethyl)-4-methyl-7-morpholin-4-yl-1,3-benzothiazole-2-carboxamide

N-(1-benzothiophen-3-ylmethyl)-4-methyl-7-morpholin-4-yl-1,3-benzothiazole-2-carboxamide (PubChem CID 67563047) has the molecular formula C22H21N3O2S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-4-methyl-7-morpholin-4-yl-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-4-methyl-7-morpholin-4-yl-1,3-benzothiazole-2-carboxamide
PubChem CID67563047
Molecular FormulaC22H21N3O2S2
Molecular Weight423.56 g/mol
Exact Mass423.11
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-4-methyl-7-morpholin-4-yl-1,3-benzothiazole-2-carboxamide
SMILESCc1ccc(N2CCOCC2)c2sc(C(=O)NCc3csc4ccccc34)nc12
InChIInChI=1S/C22H21N3O2S2/c1-14-6-7-17(25-8-10-27-11-9-25)20-19(14)24-22(29-20)21(26)23-12-15-13-28-18-5-3-2-4-16(15)18/h2-7,13H,8-12H2,1H3,(H,23,26)
InChIKeyDDLSFFGDGPMIMJ-UHFFFAOYSA-N
XLogP4.59
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-4-methyl-7-morpholin-4-yl-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-4-methyl-7-morpholin-4-yl-1,3-benzothiazole-2-carboxamide (CID 67563047) is N-(1-benzothiophen-3-ylmethyl)-4-methyl-7-morpholin-4-yl-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-4-methyl-7-morpholin-4-yl-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-4-methyl-7-morpholin-4-yl-1,3-benzothiazole-2-carboxamide is Cc1ccc(N2CCOCC2)c2sc(C(=O)NCc3csc4ccccc34)nc12.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-4-methyl-7-morpholin-4-yl-1,3-benzothiazole-2-carboxamide?
The InChIKey is DDLSFFGDGPMIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S2/c1-14-6-7-17(25-8-10-27-11-9-25)20-19(14)24-22(29-20)21(26)23-12-15-13-28-18-5-3-2-4-16(15)18/h2-7,13H,8-12H2,1H3,(H,23,26).
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-4-methyl-7-morpholin-4-yl-1,3-benzothiazole-2-carboxamide?
N-(1-benzothiophen-3-ylmethyl)-4-methyl-7-morpholin-4-yl-1,3-benzothiazole-2-carboxamide has a molecular weight of 423.56 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-4-methyl-7-morpholin-4-yl-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 67563047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).