4-[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-N-(2-methoxyphenyl)benzamide

C22H23N5O3S2 — CID 43029008

IUPAC4-[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(NC(=O)C(C)Sc2nnc(NC3CC3)s2)cc1
InChIInChI=1S/C22H23N5O3S2/c1-13(31-22-27-26-21(32-22)24-16-11-12-16)19(28)23-15-9-7-14(8-10-15)20(29)25-17-5-3-4-6-18(17)30-2/h3-10,13,16H,11-12H2,1-2H3,(H,23,28)(H,24,26)(H,25,29)
InChIKeyOYNKOYBOQYAOKX-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.49
Rot. Bonds9

About 4-[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-N-(2-methoxyphenyl)benzamide

4-[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-N-(2-methoxyphenyl)benzamide (PubChem CID 43029008) has the molecular formula C22H23N5O3S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 4-[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-N-(2-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-N-(2-methoxyphenyl)benzamide
PubChem CID43029008
Molecular FormulaC22H23N5O3S2
Molecular Weight469.59 g/mol
Exact Mass469.12
IUPAC Name4-[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(NC(=O)C(C)Sc2nnc(NC3CC3)s2)cc1
InChIInChI=1S/C22H23N5O3S2/c1-13(31-22-27-26-21(32-22)24-16-11-12-16)19(28)23-15-9-7-14(8-10-15)20(29)25-17-5-3-4-6-18(17)30-2/h3-10,13,16H,11-12H2,1-2H3,(H,23,28)(H,24,26)(H,25,29)
InChIKeyOYNKOYBOQYAOKX-UHFFFAOYSA-N
XLogP4.49
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 51190931
N-(4-acetylphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51190893
(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 8674662
(2S)-N-(4-acetylphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2611346
(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 8674591
(2R)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 8972836
(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 8972846
(2S)-N-(3-acetylphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8674513
N-(2-methoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 18777406
N-(2-methoxyphenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46626836
(2R)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 29201822
(2S)-N-(2-methoxyphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51926367

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-N-(2-methoxyphenyl)benzamide?
The IUPAC name of 4-[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-N-(2-methoxyphenyl)benzamide (CID 43029008) is 4-[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-N-(2-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-N-(2-methoxyphenyl)benzamide?
The canonical SMILES for 4-[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-N-(2-methoxyphenyl)benzamide is COc1ccccc1NC(=O)c1ccc(NC(=O)C(C)Sc2nnc(NC3CC3)s2)cc1.
What is the InChIKey of 4-[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-N-(2-methoxyphenyl)benzamide?
The InChIKey is OYNKOYBOQYAOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S2/c1-13(31-22-27-26-21(32-22)24-16-11-12-16)19(28)23-15-9-7-14(8-10-15)20(29)25-17-5-3-4-6-18(17)30-2/h3-10,13,16H,11-12H2,1-2H3,(H,23,28)(H,24,26)(H,25,29).
What are the key properties of 4-[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-N-(2-methoxyphenyl)benzamide?
4-[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-N-(2-methoxyphenyl)benzamide has a molecular weight of 469.59 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoylamino]-N-(2-methoxyphenyl)benzamide is sourced from PubChem (CID 43029008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).