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

C21H25N5O5S — CID 92890917

IUPACN-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCNC(=O)[C@@H]1CCCN(C(=O)c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)C1
InChIInChI=1S/C21H25N5O5S/c1-2-3-8-22-17(27)13-5-4-9-26(11-13)21(29)20-25-24-19(32-20)18(28)23-14-6-7-15-16(10-14)31-12-30-15/h6-7,10,13H,2-5,8-9,11-12H2,1H3,(H,22,27)(H,23,28)/t13-/m1/s1
InChIKeySMSBMZXWEBAVAI-CYBMUJFWSA-N
MW459.53 g/mol
LogP2.29
Rot. Bonds7

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

N-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92890917) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID92890917
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCNC(=O)[C@@H]1CCCN(C(=O)c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)C1
InChIInChI=1S/C21H25N5O5S/c1-2-3-8-22-17(27)13-5-4-9-26(11-13)21(29)20-25-24-19(32-20)18(28)23-14-6-7-15-16(10-14)31-12-30-15/h6-7,10,13H,2-5,8-9,11-12H2,1H3,(H,22,27)(H,23,28)/t13-/m1/s1
InChIKeySMSBMZXWEBAVAI-CYBMUJFWSA-N
XLogP2.29
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-pyrrolidin-1-ylpropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871601
5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890851
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-(piperidine-1-carbonyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890915
N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890900
N-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890863
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-[(3R)-3-(4-propylpiperazine-1-carbonyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871586
5-[(3R)-3-[3-(diethylamino)propylcarbamoyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890499
N-(4-methoxyphenyl)-5-[3-(propylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 50788287
5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890544

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (CID 92890917) is N-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is CCCCNC(=O)[C@@H]1CCCN(C(=O)c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)C1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is SMSBMZXWEBAVAI-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H25N5O5S/c1-2-3-8-22-17(27)13-5-4-9-26(11-13)21(29)20-25-24-19(32-20)18(28)23-14-6-7-15-16(10-14)31-12-30-15/h6-7,10,13H,2-5,8-9,11-12H2,1H3,(H,22,27)(H,23,28)/t13-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 459.53 g/mol, XLogP of 2.29, 7 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-(butylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92890917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).