N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide

C20H19N5O2S2 — CID 16593015

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
SMILESCn1c(=O)n(CCC(=O)Nc2nnc(SCc3ccccc3)s2)c2ccccc21
InChIInChI=1S/C20H19N5O2S2/c1-24-15-9-5-6-10-16(15)25(20(24)27)12-11-17(26)21-18-22-23-19(29-18)28-13-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,21,22,26)
InChIKeyDSBIDRQYZOBNAX-UHFFFAOYSA-N
MW425.54 g/mol
LogP3.51
Rot. Bonds7

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide (PubChem CID 16593015) has the molecular formula C20H19N5O2S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
PubChem CID16593015
Molecular FormulaC20H19N5O2S2
Molecular Weight425.54 g/mol
Exact Mass425.10
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
SMILESCn1c(=O)n(CCC(=O)Nc2nnc(SCc3ccccc3)s2)c2ccccc21
InChIInChI=1S/C20H19N5O2S2/c1-24-15-9-5-6-10-16(15)25(20(24)27)12-11-17(26)21-18-22-23-19(29-18)28-13-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,21,22,26)
InChIKeyDSBIDRQYZOBNAX-UHFFFAOYSA-N
XLogP3.51
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 16594440
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N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
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3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)propanamide
CID 24604003
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide
CID 17464567
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide
CID 26175383
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2-dimethylpropanamide
CID 3591785
3-(benzimidazol-1-yl)-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 78818426
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(3-ethyl-2-oxobenzimidazol-1-yl)propanamide
CID 55907017
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)propanamide
CID 18863055
N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 18561332
3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
CID 17452434

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide (CID 16593015) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide is Cn1c(=O)n(CCC(=O)Nc2nnc(SCc3ccccc3)s2)c2ccccc21.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide?
The InChIKey is DSBIDRQYZOBNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S2/c1-24-15-9-5-6-10-16(15)25(20(24)27)12-11-17(26)21-18-22-23-19(29-18)28-13-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,21,22,26).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide has a molecular weight of 425.54 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide is sourced from PubChem (CID 16593015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).