N-(4-methoxyphenyl)-5-[(3R)-1-[[(2S)-oxolan-2-yl]methylcarbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide

C21H27N5O4S — CID 92879388

IUPACN-(4-methoxyphenyl)-5-[(3R)-1-[[(2S)-oxolan-2-yl]methylcarbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc([C@@H]3CCCN(C(=O)NC[C@@H]4CCCO4)C3)s2)cc1
InChIInChI=1S/C21H27N5O4S/c1-29-16-8-6-15(7-9-16)23-18(27)20-25-24-19(31-20)14-4-2-10-26(13-14)21(28)22-12-17-5-3-11-30-17/h6-9,14,17H,2-5,10-13H2,1H3,(H,22,28)(H,23,27)/t14-,17+/m1/s1
InChIKeyALBFXMBTMCCEAN-PBHICJAKSA-N
MW445.55 g/mol
LogP2.87
Rot. Bonds6

About N-(4-methoxyphenyl)-5-[(3R)-1-[[(2S)-oxolan-2-yl]methylcarbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide

N-(4-methoxyphenyl)-5-[(3R)-1-[[(2S)-oxolan-2-yl]methylcarbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92879388) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-5-[(3R)-1-[[(2S)-oxolan-2-yl]methylcarbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-5-[(3R)-1-[[(2S)-oxolan-2-yl]methylcarbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID92879388
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC NameN-(4-methoxyphenyl)-5-[(3R)-1-[[(2S)-oxolan-2-yl]methylcarbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc([C@@H]3CCCN(C(=O)NC[C@@H]4CCCO4)C3)s2)cc1
InChIInChI=1S/C21H27N5O4S/c1-29-16-8-6-15(7-9-16)23-18(27)20-25-24-19(31-20)14-4-2-10-26(13-14)21(28)22-12-17-5-3-11-30-17/h6-9,14,17H,2-5,10-13H2,1H3,(H,22,28)(H,23,27)/t14-,17+/m1/s1
InChIKeyALBFXMBTMCCEAN-PBHICJAKSA-N
XLogP2.87
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1-(oxolan-2-ylmethylcarbamoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46376033
5-[1-(ethylcarbamoyl)piperidin-3-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46375849
N-(4-fluorophenyl)-5-[(3R)-1-[(4-methoxyphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879254
5-[(3S)-1-(4-methoxybenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088506
5-[(3R)-1-(4-methoxybenzoyl)piperidin-3-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088505
N-(4-methoxyphenyl)-5-[4-(oxolan-2-ylmethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330665
N-(4-methoxyphenyl)-5-[(3S)-1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879327
5-[1-[(2-ethylphenyl)carbamoyl]piperidin-3-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46375827
N-(4-chlorophenyl)-5-[(2S)-1-[[(2R)-oxolan-2-yl]methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070847
5-[(3S)-1-(2-methoxyethylcarbamoyl)piperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92879803
N-(4-chlorophenyl)-5-[1-(ethylcarbamoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 46375863
5-[(3R)-1-(3,5-dimethoxybenzoyl)piperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088320

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-5-[(3R)-1-[[(2S)-oxolan-2-yl]methylcarbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-5-[(3R)-1-[[(2S)-oxolan-2-yl]methylcarbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (CID 92879388) is N-(4-methoxyphenyl)-5-[(3R)-1-[[(2S)-oxolan-2-yl]methylcarbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-5-[(3R)-1-[[(2S)-oxolan-2-yl]methylcarbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-5-[(3R)-1-[[(2S)-oxolan-2-yl]methylcarbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is COc1ccc(NC(=O)c2nnc([C@@H]3CCCN(C(=O)NC[C@@H]4CCCO4)C3)s2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-5-[(3R)-1-[[(2S)-oxolan-2-yl]methylcarbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is ALBFXMBTMCCEAN-PBHICJAKSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-29-16-8-6-15(7-9-16)23-18(27)20-25-24-19(31-20)14-4-2-10-26(13-14)21(28)22-12-17-5-3-11-30-17/h6-9,14,17H,2-5,10-13H2,1H3,(H,22,28)(H,23,27)/t14-,17+/m1/s1.
What are the key properties of N-(4-methoxyphenyl)-5-[(3R)-1-[[(2S)-oxolan-2-yl]methylcarbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-methoxyphenyl)-5-[(3R)-1-[[(2S)-oxolan-2-yl]methylcarbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 445.55 g/mol, XLogP of 2.87, 6 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)-1-[[(2S)-oxolan-2-yl]methylcarbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92879388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).