4-methyl-N-[5-[2-[(2E)-2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide

C29H26N6O2S — CID 6868097

IUPAC4-methyl-N-[5-[2-[(2E)-2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(Cn2cc(/C=N/NC(=O)Cc3nnc(NC(=O)c4ccc(C)cc4)s3)c3ccccc32)cc1
InChIInChI=1S/C29H26N6O2S/c1-19-7-11-21(12-8-19)17-35-18-23(24-5-3-4-6-25(24)35)16-30-32-26(36)15-27-33-34-29(38-27)31-28(37)22-13-9-20(2)10-14-22/h3-14,16,18H,15,17H2,1-2H3,(H,32,36)(H,31,34,37)/b30-16+
InChIKeyFCFIMGYJKSFKSJ-OKCVXOCRSA-N
MW522.63 g/mol
LogP5.10
Rot. Bonds8

About 4-methyl-N-[5-[2-[(2E)-2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide

4-methyl-N-[5-[2-[(2E)-2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 6868097) has the molecular formula C29H26N6O2S and a molecular weight of 522.63 g/mol. Its IUPAC name is 4-methyl-N-[5-[2-[(2E)-2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[5-[2-[(2E)-2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID6868097
Molecular FormulaC29H26N6O2S
Molecular Weight522.63 g/mol
Exact Mass522.18
IUPAC Name4-methyl-N-[5-[2-[(2E)-2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(Cn2cc(/C=N/NC(=O)Cc3nnc(NC(=O)c4ccc(C)cc4)s3)c3ccccc32)cc1
InChIInChI=1S/C29H26N6O2S/c1-19-7-11-21(12-8-19)17-35-18-23(24-5-3-4-6-25(24)35)16-30-32-26(36)15-27-33-34-29(38-27)31-28(37)22-13-9-20(2)10-14-22/h3-14,16,18H,15,17H2,1-2H3,(H,32,36)(H,31,34,37)/b30-16+
InChIKeyFCFIMGYJKSFKSJ-OKCVXOCRSA-N
XLogP5.10
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[5-[2-[(2E)-2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[5-[2-[(2E)-2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 6868097) is 4-methyl-N-[5-[2-[(2E)-2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[5-[2-[(2E)-2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[5-[2-[(2E)-2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccc(Cn2cc(/C=N/NC(=O)Cc3nnc(NC(=O)c4ccc(C)cc4)s3)c3ccccc32)cc1.
What is the InChIKey of 4-methyl-N-[5-[2-[(2E)-2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is FCFIMGYJKSFKSJ-OKCVXOCRSA-N. The full InChI is InChI=1S/C29H26N6O2S/c1-19-7-11-21(12-8-19)17-35-18-23(24-5-3-4-6-25(24)35)16-30-32-26(36)15-27-33-34-29(38-27)31-28(37)22-13-9-20(2)10-14-22/h3-14,16,18H,15,17H2,1-2H3,(H,32,36)(H,31,34,37)/b30-16+.
What are the key properties of 4-methyl-N-[5-[2-[(2E)-2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide?
4-methyl-N-[5-[2-[(2E)-2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 522.63 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[5-[2-[(2E)-2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 6868097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).