N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide

C28H30N4O3S2 — CID 43966333

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cc(C)c2nc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)sc2c1
InChIInChI=1S/C28H30N4O3S2/c1-19-10-13-31(14-11-19)37(34,35)24-8-6-23(7-9-24)27(33)32(18-22-5-4-12-29-17-22)28-30-26-21(3)15-20(2)16-25(26)36-28/h4-9,12,15-17,19H,10-11,13-14,18H2,1-3H3
InChIKeyRMXRWFBNUZLEBF-UHFFFAOYSA-N
MW534.71 g/mol
LogP5.58
Rot. Bonds6

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966333) has the molecular formula C28H30N4O3S2 and a molecular weight of 534.71 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
PubChem CID43966333
Molecular FormulaC28H30N4O3S2
Molecular Weight534.71 g/mol
Exact Mass534.18
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cc(C)c2nc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)sc2c1
InChIInChI=1S/C28H30N4O3S2/c1-19-10-13-31(14-11-19)37(34,35)24-8-6-23(7-9-24)27(33)32(18-22-5-4-12-29-17-22)28-30-26-21(3)15-20(2)16-25(26)36-28/h4-9,12,15-17,19H,10-11,13-14,18H2,1-3H3
InChIKeyRMXRWFBNUZLEBF-UHFFFAOYSA-N
XLogP5.58
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.71
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43966000
N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43966024
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 40995950
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 40508327
4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966325
4-tert-butyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995908
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 40995852
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43966461
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 43968168
4-morpholin-4-ylsulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 16939238
N-(6-methyl-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43965813
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 16831124

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide (CID 43966333) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide is Cc1cc(C)c2nc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)sc2c1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is RMXRWFBNUZLEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S2/c1-19-10-13-31(14-11-19)37(34,35)24-8-6-23(7-9-24)27(33)32(18-22-5-4-12-29-17-22)28-30-26-21(3)15-20(2)16-25(26)36-28/h4-9,12,15-17,19H,10-11,13-14,18H2,1-3H3.
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 534.71 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).