(5-chloro-1H-indol-2-yl)-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]methanone

C22H19ClN4O2S — CID 53006023

IUPAC(5-chloro-1H-indol-2-yl)-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]methanone
SMILESCc1ccc2snc(C(=O)N3CCN(C(=O)c4cc5cc(Cl)ccc5[nH]4)CC3)c2c1
InChIInChI=1S/C22H19ClN4O2S/c1-13-2-5-19-16(10-13)20(25-30-19)22(29)27-8-6-26(7-9-27)21(28)18-12-14-11-15(23)3-4-17(14)24-18/h2-5,10-12,24H,6-9H2,1H3
InChIKeySGQDETGRNKEZMG-UHFFFAOYSA-N
MW438.94 g/mol
LogP4.34
Rot. Bonds2

About (5-chloro-1H-indol-2-yl)-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]methanone

(5-chloro-1H-indol-2-yl)-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]methanone (PubChem CID 53006023) has the molecular formula C22H19ClN4O2S and a molecular weight of 438.94 g/mol. Its IUPAC name is (5-chloro-1H-indol-2-yl)-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-1H-indol-2-yl)-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]methanone
PubChem CID53006023
Molecular FormulaC22H19ClN4O2S
Molecular Weight438.94 g/mol
Exact Mass438.09
IUPAC Name(5-chloro-1H-indol-2-yl)-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]methanone
SMILESCc1ccc2snc(C(=O)N3CCN(C(=O)c4cc5cc(Cl)ccc5[nH]4)CC3)c2c1
InChIInChI=1S/C22H19ClN4O2S/c1-13-2-5-19-16(10-13)20(25-30-19)22(29)27-8-6-26(7-9-27)21(28)18-12-14-11-15(23)3-4-17(14)24-18/h2-5,10-12,24H,6-9H2,1H3
InChIKeySGQDETGRNKEZMG-UHFFFAOYSA-N
XLogP4.34
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1H-indol-2-yl)-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of (5-chloro-1H-indol-2-yl)-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]methanone (CID 53006023) is (5-chloro-1H-indol-2-yl)-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-chloro-1H-indol-2-yl)-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-chloro-1H-indol-2-yl)-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]methanone is Cc1ccc2snc(C(=O)N3CCN(C(=O)c4cc5cc(Cl)ccc5[nH]4)CC3)c2c1.
What is the InChIKey of (5-chloro-1H-indol-2-yl)-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]methanone?
The InChIKey is SGQDETGRNKEZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2S/c1-13-2-5-19-16(10-13)20(25-30-19)22(29)27-8-6-26(7-9-27)21(28)18-12-14-11-15(23)3-4-17(14)24-18/h2-5,10-12,24H,6-9H2,1H3.
What are the key properties of (5-chloro-1H-indol-2-yl)-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]methanone?
(5-chloro-1H-indol-2-yl)-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]methanone has a molecular weight of 438.94 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1H-indol-2-yl)-[4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 53006023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).