2-[[2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3,5-dimethylanilino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide

C30H25N5O4S — CID 140515698

IUPAC2-[[2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3,5-dimethylanilino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
SMILESCc1cc(C)cc(N(C(=O)CN2C(=O)c3ccccc3C2=O)c2cc(CSc3ncccc3C(N)=O)ccn2)c1
InChIInChI=1S/C30H25N5O4S/c1-18-12-19(2)14-21(13-18)35(26(36)16-34-29(38)22-6-3-4-7-23(22)30(34)39)25-15-20(9-11-32-25)17-40-28-24(27(31)37)8-5-10-33-28/h3-15H,16-17H2,1-2H3,(H2,31,37)
InChIKeyMDHDRUVJWLFOAA-UHFFFAOYSA-N
MW551.63 g/mol
LogP4.45
Rot. Bonds8

About 2-[[2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3,5-dimethylanilino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide

2-[[2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3,5-dimethylanilino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide (PubChem CID 140515698) has the molecular formula C30H25N5O4S and a molecular weight of 551.63 g/mol. Its IUPAC name is 2-[[2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3,5-dimethylanilino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3,5-dimethylanilino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
PubChem CID140515698
Molecular FormulaC30H25N5O4S
Molecular Weight551.63 g/mol
Exact Mass551.16
IUPAC Name2-[[2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3,5-dimethylanilino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
SMILESCc1cc(C)cc(N(C(=O)CN2C(=O)c3ccccc3C2=O)c2cc(CSc3ncccc3C(N)=O)ccn2)c1
InChIInChI=1S/C30H25N5O4S/c1-18-12-19(2)14-21(13-18)35(26(36)16-34-29(38)22-6-3-4-7-23(22)30(34)39)25-15-20(9-11-32-25)17-40-28-24(27(31)37)8-5-10-33-28/h3-15H,16-17H2,1-2H3,(H2,31,37)
InChIKeyMDHDRUVJWLFOAA-UHFFFAOYSA-N
XLogP4.45
TPSA126.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.63
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3,5-dimethylanilino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3,5-dimethylanilino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide (CID 140515698) is 2-[[2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3,5-dimethylanilino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3,5-dimethylanilino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3,5-dimethylanilino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide is Cc1cc(C)cc(N(C(=O)CN2C(=O)c3ccccc3C2=O)c2cc(CSc3ncccc3C(N)=O)ccn2)c1.
What is the InChIKey of 2-[[2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3,5-dimethylanilino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
The InChIKey is MDHDRUVJWLFOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O4S/c1-18-12-19(2)14-21(13-18)35(26(36)16-34-29(38)22-6-3-4-7-23(22)30(34)39)25-15-20(9-11-32-25)17-40-28-24(27(31)37)8-5-10-33-28/h3-15H,16-17H2,1-2H3,(H2,31,37).
What are the key properties of 2-[[2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3,5-dimethylanilino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
2-[[2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3,5-dimethylanilino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 551.63 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3,5-dimethylanilino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 140515698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).