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

C21H25N5O6S — CID 92871595

IUPACN-(1,3-benzodioxol-5-yl)-5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOCCCNC(=O)[C@H]1CCCN(C(=O)c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)C1
InChIInChI=1S/C21H25N5O6S/c1-30-9-3-7-22-17(27)13-4-2-8-26(11-13)21(29)20-25-24-19(33-20)18(28)23-14-5-6-15-16(10-14)32-12-31-15/h5-6,10,13H,2-4,7-9,11-12H2,1H3,(H,22,27)(H,23,28)/t13-/m0/s1
InChIKeyZPOOTRIXCMXBMS-ZDUSSCGKSA-N
MW475.53 g/mol
LogP1.52
Rot. Bonds8

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

N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92871595) has the molecular formula C21H25N5O6S and a molecular weight of 475.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID92871595
Molecular FormulaC21H25N5O6S
Molecular Weight475.53 g/mol
Exact Mass475.15
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOCCCNC(=O)[C@H]1CCCN(C(=O)c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)C1
InChIInChI=1S/C21H25N5O6S/c1-30-9-3-7-22-17(27)13-4-2-8-26(11-13)21(29)20-25-24-19(33-20)18(28)23-14-5-6-15-16(10-14)32-12-31-15/h5-6,10,13H,2-4,7-9,11-12H2,1H3,(H,22,27)(H,23,28)/t13-/m0/s1
InChIKeyZPOOTRIXCMXBMS-ZDUSSCGKSA-N
XLogP1.52
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890917
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-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890544
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-(4-chlorophenyl)-5-[3-(3-ethoxypropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 50788362
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-(butylcarbamoyl)piperidine-1-carbonyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890851
N-(4-methoxyphenyl)-5-[3-(propylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 50788287

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (CID 92871595) is N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is COCCCNC(=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-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is ZPOOTRIXCMXBMS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25N5O6S/c1-30-9-3-7-22-17(27)13-4-2-8-26(11-13)21(29)20-25-24-19(33-20)18(28)23-14-5-6-15-16(10-14)32-12-31-15/h5-6,10,13H,2-4,7-9,11-12H2,1H3,(H,22,27)(H,23,28)/t13-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 475.53 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92871595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).