N-benzyl-5-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

C21H21N5O2S2 — CID 35419870

IUPACN-benzyl-5-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOCCn1c(SCc2nnc(C(=O)NCc3ccccc3)s2)nc2ccccc21
InChIInChI=1S/C21H21N5O2S2/c1-28-12-11-26-17-10-6-5-9-16(17)23-21(26)29-14-18-24-25-20(30-18)19(27)22-13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,22,27)
InChIKeyYMEBGSOSTFZDPT-UHFFFAOYSA-N
MW439.57 g/mol
LogP3.76
Rot. Bonds9

About N-benzyl-5-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

N-benzyl-5-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 35419870) has the molecular formula C21H21N5O2S2 and a molecular weight of 439.57 g/mol. Its IUPAC name is N-benzyl-5-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID35419870
Molecular FormulaC21H21N5O2S2
Molecular Weight439.57 g/mol
Exact Mass439.11
IUPAC NameN-benzyl-5-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOCCn1c(SCc2nnc(C(=O)NCc3ccccc3)s2)nc2ccccc21
InChIInChI=1S/C21H21N5O2S2/c1-28-12-11-26-17-10-6-5-9-16(17)23-21(26)29-14-18-24-25-20(30-18)19(27)22-13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,22,27)
InChIKeyYMEBGSOSTFZDPT-UHFFFAOYSA-N
XLogP3.76
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-benzyl-5-[(3-butyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35427901
5-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30861536
5-[[1-(difluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46593875
5-[[1-(difluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46593876
N-[(4-fluorophenyl)methyl]-5-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 43061137
N-ethyl-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 16505804
N-benzyl-5-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 55453374
N-(4-fluorophenyl)-5-[[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 43056288
N-benzyl-5-[(4-bromophenyl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 52535728
N-benzyl-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 35430636
5-[(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46552947
2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 4026208

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-benzyl-5-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (CID 35419870) is N-benzyl-5-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-benzyl-5-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-benzyl-5-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is COCCn1c(SCc2nnc(C(=O)NCc3ccccc3)s2)nc2ccccc21.
What is the InChIKey of N-benzyl-5-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is YMEBGSOSTFZDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S2/c1-28-12-11-26-17-10-6-5-9-16(17)23-21(26)29-14-18-24-25-20(30-18)19(27)22-13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,22,27).
What are the key properties of N-benzyl-5-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
N-benzyl-5-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 439.57 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 35419870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).