2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

C22H21N5OS2 — CID 30989171

IUPAC2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESO=C(CSc1nnc(NCc2ccccc2)s1)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C22H21N5OS2/c28-20(27-11-10-19-17(13-27)16-8-4-5-9-18(16)24-19)14-29-22-26-25-21(30-22)23-12-15-6-2-1-3-7-15/h1-9,24H,10-14H2,(H,23,25)
InChIKeyZEABPFLQXWTZTL-UHFFFAOYSA-N
MW435.58 g/mol
LogP4.31
Rot. Bonds6

About 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (PubChem CID 30989171) has the molecular formula C22H21N5OS2 and a molecular weight of 435.58 g/mol. Its IUPAC name is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
PubChem CID30989171
Molecular FormulaC22H21N5OS2
Molecular Weight435.58 g/mol
Exact Mass435.12
IUPAC Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESO=C(CSc1nnc(NCc2ccccc2)s1)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C22H21N5OS2/c28-20(27-11-10-19-17(13-27)16-8-4-5-9-18(16)24-19)14-29-22-26-25-21(30-22)23-12-15-6-2-1-3-7-15/h1-9,24H,10-14H2,(H,23,25)
InChIKeyZEABPFLQXWTZTL-UHFFFAOYSA-N
XLogP4.31
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 60718919
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone
CID 30037209
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 41268497
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 31030499
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 2696164
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39414090
N-[[4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)phenyl]methyl]acetamide
CID 18138735
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(dicyclopropylmethyl)acetamide
CID 30989026
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 35453237
(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 9327457
N-hydroxy-6-oxo-6-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexanamide
CID 155670974
N-hydroxy-8-oxo-8-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)octanamide
CID 155670972

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (CID 30989171) is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.
What is the SMILES notation for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The canonical SMILES for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is O=C(CSc1nnc(NCc2ccccc2)s1)N1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The InChIKey is ZEABPFLQXWTZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS2/c28-20(27-11-10-19-17(13-27)16-8-4-5-9-18(16)24-19)14-29-22-26-25-21(30-22)23-12-15-6-2-1-3-7-15/h1-9,24H,10-14H2,(H,23,25).
What are the key properties of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone has a molecular weight of 435.58 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is sourced from PubChem (CID 30989171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).