N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide

C26H31N4O3S2+ — CID 2386259

IUPACN-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(C(=O)Nc2nc3c(s2)C[NH+](Cc2ccccc2)CC3)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C26H30N4O3S2/c1-19-10-11-21(16-24(19)35(32,33)30-13-6-3-7-14-30)25(31)28-26-27-22-12-15-29(18-23(22)34-26)17-20-8-4-2-5-9-20/h2,4-5,8-11,16H,3,6-7,12-15,17-18H2,1H3,(H,27,28,31)/p+1
InChIKeyXYAOLBAWENWQDN-UHFFFAOYSA-O
MW511.69 g/mol
LogP3.02
Rot. Bonds6

About N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide

N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 2386259) has the molecular formula C26H31N4O3S2+ and a molecular weight of 511.69 g/mol. Its IUPAC name is N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
PubChem CID2386259
Molecular FormulaC26H31N4O3S2+
Molecular Weight511.69 g/mol
Exact Mass511.18
IUPAC NameN-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccc(C(=O)Nc2nc3c(s2)C[NH+](Cc2ccccc2)CC3)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C26H30N4O3S2/c1-19-10-11-21(16-24(19)35(32,33)30-13-6-3-7-14-30)25(31)28-26-27-22-12-15-29(18-23(22)34-26)17-20-8-4-2-5-9-20/h2,4-5,8-11,16H,3,6-7,12-15,17-18H2,1H3,(H,27,28,31)/p+1
InChIKeyXYAOLBAWENWQDN-UHFFFAOYSA-O
XLogP3.02
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.69
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2-methylbenzamide
CID 8550745
N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]benzamide
CID 26841267
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 16549562
N-benzyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1379220
N-benzyl-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1331917
N-[3-[(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)amino]-3-oxopropyl]benzamide
CID 2682986
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1081046
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 9438598
4-methyl-N-phenylmethoxy-3-piperidin-1-ylsulfonylbenzamide
CID 9227291
4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 2334654
2-[[3-(azepan-1-ylsulfonyl)-4-methylbenzoyl]amino]benzoic acid
CID 1316696
N-(2-benzylsulfanylethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 18271711

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide (CID 2386259) is N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide is Cc1ccc(C(=O)Nc2nc3c(s2)C[NH+](Cc2ccccc2)CC3)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is XYAOLBAWENWQDN-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H30N4O3S2/c1-19-10-11-21(16-24(19)35(32,33)30-13-6-3-7-14-30)25(31)28-26-27-22-12-15-29(18-23(22)34-26)17-20-8-4-2-5-9-20/h2,4-5,8-11,16H,3,6-7,12-15,17-18H2,1H3,(H,27,28,31)/p+1.
What are the key properties of N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 511.69 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 2386259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).