3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide

C18H22N6O3S2 — CID 29369220

IUPAC3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCn1c(CCC(=O)Nc2nncs2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C18H22N6O3S2/c1-23-15-6-5-13(29(26,27)24-9-3-2-4-10-24)11-14(15)20-16(23)7-8-17(25)21-18-22-19-12-28-18/h5-6,11-12H,2-4,7-10H2,1H3,(H,21,22,25)
InChIKeyBHCYKDOIVVHLAV-UHFFFAOYSA-N
MW434.55 g/mol
LogP2.17
Rot. Bonds6

About 3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide

3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 29369220) has the molecular formula C18H22N6O3S2 and a molecular weight of 434.55 g/mol. Its IUPAC name is 3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
PubChem CID29369220
Molecular FormulaC18H22N6O3S2
Molecular Weight434.55 g/mol
Exact Mass434.12
IUPAC Name3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCn1c(CCC(=O)Nc2nncs2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C18H22N6O3S2/c1-23-15-6-5-13(29(26,27)24-9-3-2-4-10-24)11-14(15)20-16(23)7-8-17(25)21-18-22-19-12-28-18/h5-6,11-12H,2-4,7-10H2,1H3,(H,21,22,25)
InChIKeyBHCYKDOIVVHLAV-UHFFFAOYSA-N
XLogP2.17
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide (CID 29369220) is 3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide is Cn1c(CCC(=O)Nc2nncs2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of 3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is BHCYKDOIVVHLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S2/c1-23-15-6-5-13(29(26,27)24-9-3-2-4-10-24)11-14(15)20-16(23)7-8-17(25)21-18-22-19-12-28-18/h5-6,11-12H,2-4,7-10H2,1H3,(H,21,22,25).
What are the key properties of 3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide?
3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 434.55 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 29369220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).