N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide

C25H31N3O3S2 — CID 40996856

IUPACN-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCCCCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCC(C)CC3)cc1)n2C
InChIInChI=1S/C25H31N3O3S2/c1-4-5-6-19-7-12-22-23(17-19)32-25(27(22)3)26-24(29)20-8-10-21(11-9-20)33(30,31)28-15-13-18(2)14-16-28/h7-12,17-18H,4-6,13-16H2,1-3H3/b26-25-
InChIKeyDEXFQLMAPRZIHS-QPLCGJKRSA-N
MW485.68 g/mol
LogP4.74
Rot. Bonds6

About N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide

N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 40996856) has the molecular formula C25H31N3O3S2 and a molecular weight of 485.68 g/mol. Its IUPAC name is N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID40996856
Molecular FormulaC25H31N3O3S2
Molecular Weight485.68 g/mol
Exact Mass485.18
IUPAC NameN-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCCCCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCC(C)CC3)cc1)n2C
InChIInChI=1S/C25H31N3O3S2/c1-4-5-6-19-7-12-22-23(17-19)32-25(27(22)3)26-24(29)20-8-10-21(11-9-20)33(30,31)28-15-13-18(2)14-16-28/h7-12,17-18H,4-6,13-16H2,1-3H3/b26-25-
InChIKeyDEXFQLMAPRZIHS-QPLCGJKRSA-N
XLogP4.74
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.68
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43978287
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4291910
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 40996574
4-(4-methylpiperidin-1-yl)sulfonyl-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41136336
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41073017
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 3489931
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 5152089
N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 40694477
N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924292
ethyl 3-methyl-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 41049646
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4117579
N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41073072

Frequently Asked Questions

What is the IUPAC name of N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide (CID 40996856) is N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide is CCCCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCC(C)CC3)cc1)n2C.
What is the InChIKey of N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is DEXFQLMAPRZIHS-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H31N3O3S2/c1-4-5-6-19-7-12-22-23(17-19)32-25(27(22)3)26-24(29)20-8-10-21(11-9-20)33(30,31)28-15-13-18(2)14-16-28/h7-12,17-18H,4-6,13-16H2,1-3H3/b26-25-.
What are the key properties of N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?
N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 485.68 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 40996856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).