N-(4-methoxyphenyl)-5-[(3R)-3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide

C22H29N5O4S — CID 92890761

IUPACN-(4-methoxyphenyl)-5-[(3R)-3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(C(=O)N3CCC[C@@H](C(=O)NCCC(C)C)C3)s2)cc1
InChIInChI=1S/C22H29N5O4S/c1-14(2)10-11-23-18(28)15-5-4-12-27(13-15)22(30)21-26-25-20(32-21)19(29)24-16-6-8-17(31-3)9-7-16/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,23,28)(H,24,29)/t15-/m1/s1
InChIKeyGPUDNEWCKLZHHW-OAHLLOKOSA-N
MW459.57 g/mol
LogP2.81
Rot. Bonds8

About N-(4-methoxyphenyl)-5-[(3R)-3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide

N-(4-methoxyphenyl)-5-[(3R)-3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92890761) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-5-[(3R)-3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-5-[(3R)-3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID92890761
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC NameN-(4-methoxyphenyl)-5-[(3R)-3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(C(=O)N3CCC[C@@H](C(=O)NCCC(C)C)C3)s2)cc1
InChIInChI=1S/C22H29N5O4S/c1-14(2)10-11-23-18(28)15-5-4-12-27(13-15)22(30)21-26-25-20(32-21)19(29)24-16-6-8-17(31-3)9-7-16/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,23,28)(H,24,29)/t15-/m1/s1
InChIKeyGPUDNEWCKLZHHW-OAHLLOKOSA-N
XLogP2.81
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methoxyphenyl)-5-[3-(propylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 50788287
N-(4-methoxyphenyl)-5-[(3R)-3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890785
5-[3-[2-(dimethylamino)ethylcarbamoyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50788249
N-(4-methoxyphenyl)-5-[(3S)-3-(piperidine-1-carbonyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890782
5-[(3S)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890744
5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890544
5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890851
5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46330995
N-(4-chlorophenyl)-5-[3-(3-ethoxypropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 50788362
N-(4-fluorophenyl)-5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 50787215
N-(4-fluorophenyl)-5-[(3R)-3-[(2-methoxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890455
5-[(3R)-3-[3-(diethylamino)propylcarbamoyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890499

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-5-[(3R)-3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-5-[(3R)-3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (CID 92890761) is N-(4-methoxyphenyl)-5-[(3R)-3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-5-[(3R)-3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-5-[(3R)-3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is COc1ccc(NC(=O)c2nnc(C(=O)N3CCC[C@@H](C(=O)NCCC(C)C)C3)s2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-5-[(3R)-3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is GPUDNEWCKLZHHW-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-14(2)10-11-23-18(28)15-5-4-12-27(13-15)22(30)21-26-25-20(32-21)19(29)24-16-6-8-17(31-3)9-7-16/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,23,28)(H,24,29)/t15-/m1/s1.
What are the key properties of N-(4-methoxyphenyl)-5-[(3R)-3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-methoxyphenyl)-5-[(3R)-3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-5-[(3R)-3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92890761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).