N-(3-chloro-4-methoxyphenyl)-3-[(3S)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-3-yl]propanamide

C22H26ClN3O3S — CID 42155890

IUPACN-(3-chloro-4-methoxyphenyl)-3-[(3S)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-3-yl]propanamide
SMILESCOc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3cccnc3SC)C2)cc1Cl
InChIInChI=1S/C22H26ClN3O3S/c1-29-19-9-8-16(13-18(19)23)25-20(27)10-7-15-5-4-12-26(14-15)22(28)17-6-3-11-24-21(17)30-2/h3,6,8-9,11,13,15H,4-5,7,10,12,14H2,1-2H3,(H,25,27)/t15-/m0/s1
InChIKeyVMDAQGOZUQQKLA-HNNXBMFYSA-N
MW447.99 g/mol
LogP4.74
Rot. Bonds7

About N-(3-chloro-4-methoxyphenyl)-3-[(3S)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-3-yl]propanamide

N-(3-chloro-4-methoxyphenyl)-3-[(3S)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-3-yl]propanamide (PubChem CID 42155890) has the molecular formula C22H26ClN3O3S and a molecular weight of 447.99 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-3-[(3S)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-3-[(3S)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-3-yl]propanamide
PubChem CID42155890
Molecular FormulaC22H26ClN3O3S
Molecular Weight447.99 g/mol
Exact Mass447.14
IUPAC NameN-(3-chloro-4-methoxyphenyl)-3-[(3S)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-3-yl]propanamide
SMILESCOc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3cccnc3SC)C2)cc1Cl
InChIInChI=1S/C22H26ClN3O3S/c1-29-19-9-8-16(13-18(19)23)25-20(27)10-7-15-5-4-12-26(14-15)22(28)17-6-3-11-24-21(17)30-2/h3,6,8-9,11,13,15H,4-5,7,10,12,14H2,1-2H3,(H,25,27)/t15-/m0/s1
InChIKeyVMDAQGOZUQQKLA-HNNXBMFYSA-N
XLogP4.74
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3S)-1-(2-acetylbenzoyl)piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 25283405
3-[(3R)-1-(2-acetylbenzoyl)piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 25283407
N-(3-chloro-4-methoxyphenyl)-3-[(3R)-1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)piperidin-3-yl]propanamide
CID 26322215
N-(3-chloro-4-methoxyphenyl)-3-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]propanamide
CID 45192904
N-(3-chloro-4-methoxyphenyl)-3-[(3R)-1-(3-pyridin-3-ylpropanoyl)piperidin-3-yl]propanamide
CID 42533041
N-(3-chloro-4-methoxyphenyl)-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]propanamide
CID 45251739
N-(3-chloro-4-methoxyphenyl)-3-[1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidin-3-yl]propanamide
CID 45243370
N-(3-chloro-4-methoxyphenyl)-3-[(3R)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-3-yl]propanamide
CID 25284111
N-(3-chloro-4-methoxyphenyl)-3-[1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl]propanamide
CID 45235853
N-(5-chloro-2-methoxyphenyl)-3-[(3S)-1-(2-methylbenzoyl)piperidin-3-yl]propanamide
CID 42193450
methyl 4-[[(3R)-3-[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]piperidin-1-yl]methyl]benzoate
CID 26323020
3-[(3R)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
CID 25302828

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-3-[(3S)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-3-yl]propanamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-3-[(3S)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-3-yl]propanamide (CID 42155890) is N-(3-chloro-4-methoxyphenyl)-3-[(3S)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-3-yl]propanamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-3-[(3S)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-3-yl]propanamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-3-[(3S)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-3-yl]propanamide is COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)c3cccnc3SC)C2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-3-[(3S)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-3-yl]propanamide?
The InChIKey is VMDAQGOZUQQKLA-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26ClN3O3S/c1-29-19-9-8-16(13-18(19)23)25-20(27)10-7-15-5-4-12-26(14-15)22(28)17-6-3-11-24-21(17)30-2/h3,6,8-9,11,13,15H,4-5,7,10,12,14H2,1-2H3,(H,25,27)/t15-/m0/s1.
What are the key properties of N-(3-chloro-4-methoxyphenyl)-3-[(3S)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-3-yl]propanamide?
N-(3-chloro-4-methoxyphenyl)-3-[(3S)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-3-yl]propanamide has a molecular weight of 447.99 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-3-[(3S)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-3-yl]propanamide is sourced from PubChem (CID 42155890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).