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

C25H25N3OS2 — CID 41127161

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1cc(C)c2nc(N(Cc3ccccn3)C(=O)c3ccc(SC(C)C)cc3)sc2c1
InChIInChI=1S/C25H25N3OS2/c1-16(2)30-21-10-8-19(9-11-21)24(29)28(15-20-7-5-6-12-26-20)25-27-23-18(4)13-17(3)14-22(23)31-25/h5-14,16H,15H2,1-4H3
InChIKeyJOFSCFBXNKHXGX-UHFFFAOYSA-N
MW447.63 g/mol
LogP6.66
Rot. Bonds6

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

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41127161) has the molecular formula C25H25N3OS2 and a molecular weight of 447.63 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
PubChem CID41127161
Molecular FormulaC25H25N3OS2
Molecular Weight447.63 g/mol
Exact Mass447.14
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1cc(C)c2nc(N(Cc3ccccn3)C(=O)c3ccc(SC(C)C)cc3)sc2c1
InChIInChI=1S/C25H25N3OS2/c1-16(2)30-21-10-8-19(9-11-21)24(29)28(15-20-7-5-6-12-26-20)25-27-23-18(4)13-17(3)14-22(23)31-25/h5-14,16H,15H2,1-4H3
InChIKeyJOFSCFBXNKHXGX-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-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 41127082
N-(4-chloro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 41127157
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 40519367
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 40697594
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41056265
4-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41319323
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)benzamide
CID 40519370
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 16831124
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 16823090
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 41127081
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 43987678
3,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988430

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide (CID 41127161) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide is Cc1cc(C)c2nc(N(Cc3ccccn3)C(=O)c3ccc(SC(C)C)cc3)sc2c1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is JOFSCFBXNKHXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS2/c1-16(2)30-21-10-8-19(9-11-21)24(29)28(15-20-7-5-6-12-26-20)25-27-23-18(4)13-17(3)14-22(23)31-25/h5-14,16H,15H2,1-4H3.
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-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-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41127161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).