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

C27H28N4O3S2 — CID 43966024

IUPACN-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)nc12
InChIInChI=1S/C27H28N4O3S2/c1-19-6-5-15-30(17-19)36(33,34)23-12-10-22(11-13-23)26(32)31(18-21-8-4-14-28-16-21)27-29-25-20(2)7-3-9-24(25)35-27/h3-4,7-14,16,19H,5-6,15,17-18H2,1-2H3
InChIKeyMQJJQOWHHUDEBP-UHFFFAOYSA-N
MW520.68 g/mol
LogP5.27
Rot. Bonds6

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

N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966024) has the molecular formula C27H28N4O3S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
PubChem CID43966024
Molecular FormulaC27H28N4O3S2
Molecular Weight520.68 g/mol
Exact Mass520.16
IUPAC NameN-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)nc12
InChIInChI=1S/C27H28N4O3S2/c1-19-6-5-15-30(17-19)36(33,34)23-12-10-22(11-13-23)26(32)31(18-21-8-4-14-28-16-21)27-29-25-20(2)7-3-9-24(25)35-27/h3-4,7-14,16,19H,5-6,15,17-18H2,1-2H3
InChIKeyMQJJQOWHHUDEBP-UHFFFAOYSA-N
XLogP5.27
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43966461
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43965965
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43959658
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43966333
4-(azepan-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966043
4-morpholin-4-ylsulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 16939238
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966073
4-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983299
N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43966142
ethyl 4-[4-[(4-methoxy-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43966050
N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43966000
4-(azepan-1-ylsulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 16831086

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide (CID 43966024) is N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide is Cc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)nc12.
What is the InChIKey of N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is MQJJQOWHHUDEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S2/c1-19-6-5-15-30(17-19)36(33,34)23-12-10-22(11-13-23)26(32)31(18-21-8-4-14-28-16-21)27-29-25-20(2)7-3-9-24(25)35-27/h3-4,7-14,16,19H,5-6,15,17-18H2,1-2H3.
What are the key properties of N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide?
N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 520.68 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).