N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide

C22H24BrN3O3S2 — CID 43984732

IUPACN-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
SMILESCCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cc(Br)ccc21
InChIInChI=1S/C22H24BrN3O3S2/c1-2-12-26-19-11-8-17(23)15-20(19)30-22(26)24-21(27)16-6-9-18(10-7-16)31(28,29)25-13-4-3-5-14-25/h6-11,15H,2-5,12-14H2,1H3/b24-22-
InChIKeyMXYVAZCLJJKXFH-GYHWCHFESA-N
MW522.49 g/mol
LogP4.79
Rot. Bonds5

About N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide

N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 43984732) has the molecular formula C22H24BrN3O3S2 and a molecular weight of 522.49 g/mol. Its IUPAC name is N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
PubChem CID43984732
Molecular FormulaC22H24BrN3O3S2
Molecular Weight522.49 g/mol
Exact Mass521.04
IUPAC NameN-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
SMILESCCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cc(Br)ccc21
InChIInChI=1S/C22H24BrN3O3S2/c1-2-12-26-19-11-8-17(23)15-20(19)30-22(26)24-21(27)16-6-9-18(10-7-16)31(28,29)25-13-4-3-5-14-25/h6-11,15H,2-5,12-14H2,1H3/b24-22-
InChIKeyMXYVAZCLJJKXFH-GYHWCHFESA-N
XLogP4.79
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.49
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide
CID 43984733
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-piperidin-1-ylsulfonylbenzamide
CID 4257717
4-(azepan-1-ylsulfonyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985100
N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43983586
4-(azepan-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41048074
N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41048061
4-bromo-N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984720
4-(azepan-1-ylsulfonyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41136157
4-piperidin-1-ylsulfonyl-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41136065
N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
CID 43984735
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 40996574
4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41136586

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide (CID 43984732) is N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide is CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cc(Br)ccc21.
What is the InChIKey of N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide?
The InChIKey is MXYVAZCLJJKXFH-GYHWCHFESA-N. The full InChI is InChI=1S/C22H24BrN3O3S2/c1-2-12-26-19-11-8-17(23)15-20(19)30-22(26)24-21(27)16-6-9-18(10-7-16)31(28,29)25-13-4-3-5-14-25/h6-11,15H,2-5,12-14H2,1H3/b24-22-.
What are the key properties of N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide?
N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 522.49 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 43984732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).