5-chloro-1-propylindole;2-methyl-4-[4-(1,2,4-thiadiazol-5-ylamino)sulfanylphenyl]-1,4-diazepane-1-carbaldehyde

C26H31ClN6OS2 — CID 143497436

IUPAC5-chloro-1-propylindole;2-methyl-4-[4-(1,2,4-thiadiazol-5-ylamino)sulfanylphenyl]-1,4-diazepane-1-carbaldehyde
SMILESCC1CN(c2ccc(SNc3ncns3)cc2)CCCN1C=O.CCCn1ccc2cc(Cl)ccc21
InChIInChI=1S/C15H19N5OS2.C11H12ClN/c1-12-9-19(7-2-8-20(12)11-21)13-3-5-14(6-4-13)22-18-15-16-10-17-23-15;1-2-6-13-7-5-9-8-10(12)3-4-11(9)13/h3-6,10-12H,2,7-9H2,1H3,(H,16,17,18);3-5,7-8H,2,6H2,1H3
InChIKeyNVHFOQUJCLWONZ-UHFFFAOYSA-N
MW543.16 g/mol
LogP6.42
Rot. Bonds7

About 5-chloro-1-propylindole;2-methyl-4-[4-(1,2,4-thiadiazol-5-ylamino)sulfanylphenyl]-1,4-diazepane-1-carbaldehyde

5-chloro-1-propylindole;2-methyl-4-[4-(1,2,4-thiadiazol-5-ylamino)sulfanylphenyl]-1,4-diazepane-1-carbaldehyde (PubChem CID 143497436) has the molecular formula C26H31ClN6OS2 and a molecular weight of 543.16 g/mol. Its IUPAC name is 5-chloro-1-propylindole;2-methyl-4-[4-(1,2,4-thiadiazol-5-ylamino)sulfanylphenyl]-1,4-diazepane-1-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-propylindole;2-methyl-4-[4-(1,2,4-thiadiazol-5-ylamino)sulfanylphenyl]-1,4-diazepane-1-carbaldehyde
PubChem CID143497436
Molecular FormulaC26H31ClN6OS2
Molecular Weight543.16 g/mol
Exact Mass542.17
IUPAC Name5-chloro-1-propylindole;2-methyl-4-[4-(1,2,4-thiadiazol-5-ylamino)sulfanylphenyl]-1,4-diazepane-1-carbaldehyde
SMILESCC1CN(c2ccc(SNc3ncns3)cc2)CCCN1C=O.CCCn1ccc2cc(Cl)ccc21
InChIInChI=1S/C15H19N5OS2.C11H12ClN/c1-12-9-19(7-2-8-20(12)11-21)13-3-5-14(6-4-13)22-18-15-16-10-17-23-15;1-2-6-13-7-5-9-8-10(12)3-4-11(9)13/h3-6,10-12H,2,7-9H2,1H3,(H,16,17,18);3-5,7-8H,2,6H2,1H3
InChIKeyNVHFOQUJCLWONZ-UHFFFAOYSA-N
XLogP6.42
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.16
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-propylindole;2-methyl-4-[4-(1,2,4-thiadiazol-5-ylamino)sulfanylphenyl]-1,4-diazepane-1-carbaldehyde?
The IUPAC name of 5-chloro-1-propylindole;2-methyl-4-[4-(1,2,4-thiadiazol-5-ylamino)sulfanylphenyl]-1,4-diazepane-1-carbaldehyde (CID 143497436) is 5-chloro-1-propylindole;2-methyl-4-[4-(1,2,4-thiadiazol-5-ylamino)sulfanylphenyl]-1,4-diazepane-1-carbaldehyde.
What is the SMILES notation for 5-chloro-1-propylindole;2-methyl-4-[4-(1,2,4-thiadiazol-5-ylamino)sulfanylphenyl]-1,4-diazepane-1-carbaldehyde?
The canonical SMILES for 5-chloro-1-propylindole;2-methyl-4-[4-(1,2,4-thiadiazol-5-ylamino)sulfanylphenyl]-1,4-diazepane-1-carbaldehyde is CC1CN(c2ccc(SNc3ncns3)cc2)CCCN1C=O.CCCn1ccc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-1-propylindole;2-methyl-4-[4-(1,2,4-thiadiazol-5-ylamino)sulfanylphenyl]-1,4-diazepane-1-carbaldehyde?
The InChIKey is NVHFOQUJCLWONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS2.C11H12ClN/c1-12-9-19(7-2-8-20(12)11-21)13-3-5-14(6-4-13)22-18-15-16-10-17-23-15;1-2-6-13-7-5-9-8-10(12)3-4-11(9)13/h3-6,10-12H,2,7-9H2,1H3,(H,16,17,18);3-5,7-8H,2,6H2,1H3.
What are the key properties of 5-chloro-1-propylindole;2-methyl-4-[4-(1,2,4-thiadiazol-5-ylamino)sulfanylphenyl]-1,4-diazepane-1-carbaldehyde?
5-chloro-1-propylindole;2-methyl-4-[4-(1,2,4-thiadiazol-5-ylamino)sulfanylphenyl]-1,4-diazepane-1-carbaldehyde has a molecular weight of 543.16 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-propylindole;2-methyl-4-[4-(1,2,4-thiadiazol-5-ylamino)sulfanylphenyl]-1,4-diazepane-1-carbaldehyde is sourced from PubChem (CID 143497436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).