N-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide

C22H25N5O5S — CID 92890863

IUPACN-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1nnc(C(=O)N2CCC[C@@H](C(=O)NC3CCCC3)C2)s1
InChIInChI=1S/C22H25N5O5S/c28-18(23-14-5-1-2-6-14)13-4-3-9-27(11-13)22(30)21-26-25-20(33-21)19(29)24-15-7-8-16-17(10-15)32-12-31-16/h7-8,10,13-14H,1-6,9,11-12H2,(H,23,28)(H,24,29)/t13-/m1/s1
InChIKeyYMZGYTPQPYEVAF-CYBMUJFWSA-N
MW471.54 g/mol
LogP2.43
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide

N-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92890863) has the molecular formula C22H25N5O5S and a molecular weight of 471.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID92890863
Molecular FormulaC22H25N5O5S
Molecular Weight471.54 g/mol
Exact Mass471.16
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1nnc(C(=O)N2CCC[C@@H](C(=O)NC3CCCC3)C2)s1
InChIInChI=1S/C22H25N5O5S/c28-18(23-14-5-1-2-6-14)13-4-3-9-27(11-13)22(30)21-26-25-20(33-21)19(29)24-15-7-8-16-17(10-15)32-12-31-16/h7-8,10,13-14H,1-6,9,11-12H2,(H,23,28)(H,24,29)/t13-/m1/s1
InChIKeyYMZGYTPQPYEVAF-CYBMUJFWSA-N
XLogP2.43
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(piperidine-1-carbonyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890915
N-(1,3-benzodioxol-5-yl)-5-[3-(pyridin-2-ylmethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330761
N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-[(2,5-dimethylphenyl)carbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890886
N-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890917
N-(4-chlorophenyl)-5-[3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 50788250
N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-(3-pyrrolidin-1-ylpropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871601
5-[3-(cycloheptylcarbamoyl)piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46330746
5-[(3S)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92890650
N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871595
N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890900
5-[(3S)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890744
5-[(3R)-3-(cyclopropylcarbamoyl)piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890519

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (CID 92890863) is N-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1nnc(C(=O)N2CCC[C@@H](C(=O)NC3CCCC3)C2)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is YMZGYTPQPYEVAF-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H25N5O5S/c28-18(23-14-5-1-2-6-14)13-4-3-9-27(11-13)22(30)21-26-25-20(33-21)19(29)24-15-7-8-16-17(10-15)32-12-31-16/h7-8,10,13-14H,1-6,9,11-12H2,(H,23,28)(H,24,29)/t13-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 471.54 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92890863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).