N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide

C25H25N3OS2 — CID 41127166

IUPACN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cc2nc(N(Cc3cccnc3)C(=O)c3ccc(SC(C)C)cc3)sc2cc1C
InChIInChI=1S/C25H25N3OS2/c1-16(2)30-21-9-7-20(8-10-21)24(29)28(15-19-6-5-11-26-14-19)25-27-22-12-17(3)18(4)13-23(22)31-25/h5-14,16H,15H2,1-4H3
InChIKeyMRWOZVAFSDVDFQ-UHFFFAOYSA-N
MW447.63 g/mol
LogP6.66
Rot. Bonds6

About N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 41127166) has the molecular formula C25H25N3OS2 and a molecular weight of 447.63 g/mol. Its IUPAC name is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
PubChem CID41127166
Molecular FormulaC25H25N3OS2
Molecular Weight447.63 g/mol
Exact Mass447.14
IUPAC NameN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cc2nc(N(Cc3cccnc3)C(=O)c3ccc(SC(C)C)cc3)sc2cc1C
InChIInChI=1S/C25H25N3OS2/c1-16(2)30-21-9-7-20(8-10-21)24(29)28(15-19-6-5-11-26-14-19)25-27-22-12-17(3)18(4)13-23(22)31-25/h5-14,16H,15H2,1-4H3
InChIKeyMRWOZVAFSDVDFQ-UHFFFAOYSA-N
XLogP6.66
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.63
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 41318980
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 41016740
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 41319315
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 41319145
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 43968032
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 41016712
N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41116033
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 26843380
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 18572559
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 18572572
N-(6-ethyl-1,3-benzothiazol-2-yl)-3,4-dimethyl-N-(pyridin-3-ylmethyl)benzamide
CID 40694320
4-cyano-N-(5-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 162380060

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide (CID 41127166) is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide is Cc1cc2nc(N(Cc3cccnc3)C(=O)c3ccc(SC(C)C)cc3)sc2cc1C.
What is the InChIKey of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is MRWOZVAFSDVDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS2/c1-16(2)30-21-9-7-20(8-10-21)24(29)28(15-19-6-5-11-26-14-19)25-27-22-12-17(3)18(4)13-23(22)31-25/h5-14,16H,15H2,1-4H3.
What are the key properties of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide?
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 447.63 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 41127166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).