N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide

C22H25N3O3S2 — CID 41066616

IUPACN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
SMILESCc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)nc12
InChIInChI=1S/C22H25N3O3S2/c1-14-7-8-15(2)20-19(14)23-22(29-20)24-21(26)17-9-11-18(12-10-17)30(27,28)25-13-5-4-6-16(25)3/h7-12,16H,4-6,13H2,1-3H3,(H,23,24,26)/t16-/m1/s1
InChIKeyWQNNBOAFESWTJN-MRXNPFEDSA-N
MW443.59 g/mol
LogP4.73
Rot. Bonds4

About N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide (PubChem CID 41066616) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
PubChem CID41066616
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
SMILESCc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)nc12
InChIInChI=1S/C22H25N3O3S2/c1-14-7-8-15(2)20-19(14)23-22(29-20)24-21(26)17-9-11-18(12-10-17)30(27,28)25-13-5-4-6-16(25)3/h7-12,16H,4-6,13H2,1-3H3,(H,23,24,26)/t16-/m1/s1
InChIKeyWQNNBOAFESWTJN-MRXNPFEDSA-N
XLogP4.73
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 4616707
N-(1,3-benzothiazol-2-yl)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 40616224
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 4616708
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 4080052
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4571630
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 43937170
N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 4205185
4-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 41073040
4-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide
CID 41073077
N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 2155664
4-(2-methylpiperidin-1-yl)sulfonyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide
CID 4198033
4-(2-methylpiperidin-1-yl)sulfonyl-N-(5-methyl-2-pyridinyl)benzamide
CID 51274530

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide (CID 41066616) is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide is Cc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)nc12.
What is the InChIKey of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide?
The InChIKey is WQNNBOAFESWTJN-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-14-7-8-15(2)20-19(14)23-22(29-20)24-21(26)17-9-11-18(12-10-17)30(27,28)25-13-5-4-6-16(25)3/h7-12,16H,4-6,13H2,1-3H3,(H,23,24,26)/t16-/m1/s1.
What are the key properties of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide?
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide has a molecular weight of 443.59 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 41066616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).