N-[1-[3-(1,3-dithian-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide

C23H28N2O2S2 — CID 46524130

IUPACN-[1-[3-(1,3-dithian-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C(=O)Nc2cccc(C3SCCCS3)c2)C(C)C)c1
InChIInChI=1S/C23H28N2O2S2/c1-15(2)20(25-21(26)17-8-4-7-16(3)13-17)22(27)24-19-10-5-9-18(14-19)23-28-11-6-12-29-23/h4-5,7-10,13-15,20,23H,6,11-12H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyYAWFUHXJJAJACM-UHFFFAOYSA-N
MW428.62 g/mol
LogP5.26
Rot. Bonds6

About N-[1-[3-(1,3-dithian-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide

N-[1-[3-(1,3-dithian-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 46524130) has the molecular formula C23H28N2O2S2 and a molecular weight of 428.62 g/mol. Its IUPAC name is N-[1-[3-(1,3-dithian-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-[3-(1,3-dithian-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID46524130
Molecular FormulaC23H28N2O2S2
Molecular Weight428.62 g/mol
Exact Mass428.16
IUPAC NameN-[1-[3-(1,3-dithian-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C(=O)Nc2cccc(C3SCCCS3)c2)C(C)C)c1
InChIInChI=1S/C23H28N2O2S2/c1-15(2)20(25-21(26)17-8-4-7-16(3)13-17)22(27)24-19-10-5-9-18(14-19)23-28-11-6-12-29-23/h4-5,7-10,13-15,20,23H,6,11-12H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyYAWFUHXJJAJACM-UHFFFAOYSA-N
XLogP5.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(1,3-dithian-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[1-[3-(1,3-dithian-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 46524130) is N-[1-[3-(1,3-dithian-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[1-[3-(1,3-dithian-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[1-[3-(1,3-dithian-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)NC(C(=O)Nc2cccc(C3SCCCS3)c2)C(C)C)c1.
What is the InChIKey of N-[1-[3-(1,3-dithian-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is YAWFUHXJJAJACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S2/c1-15(2)20(25-21(26)17-8-4-7-16(3)13-17)22(27)24-19-10-5-9-18(14-19)23-28-11-6-12-29-23/h4-5,7-10,13-15,20,23H,6,11-12H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of N-[1-[3-(1,3-dithian-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[1-[3-(1,3-dithian-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 428.62 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(1,3-dithian-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 46524130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).