N-benzyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-piperidin-1-ium-1-ylacetamide

C25H30N3O2S+ — CID 2332200

IUPACN-benzyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-piperidin-1-ium-1-ylacetamide
SMILESCOc1ccc(-c2nc(N(Cc3ccccc3)C(=O)C[NH+]3CCCCC3)sc2C)cc1
InChIInChI=1S/C25H29N3O2S/c1-19-24(21-11-13-22(30-2)14-12-21)26-25(31-19)28(17-20-9-5-3-6-10-20)23(29)18-27-15-7-4-8-16-27/h3,5-6,9-14H,4,7-8,15-18H2,1-2H3/p+1
InChIKeyAGLJSDRSUCITMN-UHFFFAOYSA-O
MW436.60 g/mol
LogP3.73
Rot. Bonds7

About N-benzyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-piperidin-1-ium-1-ylacetamide

N-benzyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-piperidin-1-ium-1-ylacetamide (PubChem CID 2332200) has the molecular formula C25H30N3O2S+ and a molecular weight of 436.60 g/mol. Its IUPAC name is N-benzyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-piperidin-1-ium-1-ylacetamide.

Molecular Properties

Compound NameN-benzyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-piperidin-1-ium-1-ylacetamide
PubChem CID2332200
Molecular FormulaC25H30N3O2S+
Molecular Weight436.60 g/mol
Exact Mass436.21
IUPAC NameN-benzyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-piperidin-1-ium-1-ylacetamide
SMILESCOc1ccc(-c2nc(N(Cc3ccccc3)C(=O)C[NH+]3CCCCC3)sc2C)cc1
InChIInChI=1S/C25H29N3O2S/c1-19-24(21-11-13-22(30-2)14-12-21)26-25(31-19)28(17-20-9-5-3-6-10-20)23(29)18-27-15-7-4-8-16-27/h3,5-6,9-14H,4,7-8,15-18H2,1-2H3/p+1
InChIKeyAGLJSDRSUCITMN-UHFFFAOYSA-O
XLogP3.73
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[benzyl-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 2420287
N-benzyl-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-2-morpholin-4-ium-4-ylacetamide
CID 7315724
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-N-prop-2-enylbenzamide
CID 4044271
N-(4-ethoxyphenyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 2194632
N-benzyl-N-methyl-2-pyrrolidin-1-ium-1-ylacetamide
CID 2112597
[2-[bis[(4-methoxyphenyl)methyl]amino]-4-phenyl-1,3-thiazol-5-yl]-phenylmethanone
CID 135139835
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 52893645
1-[2-[benzyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8557237
4-[[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-propanoylamino]benzoic acid
CID 1313486
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 7615805
N-(3,4-dichlorophenyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide
CID 2194677
methyl 4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoate
CID 67146155

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-piperidin-1-ium-1-ylacetamide?
The IUPAC name of N-benzyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-piperidin-1-ium-1-ylacetamide (CID 2332200) is N-benzyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-piperidin-1-ium-1-ylacetamide.
What is the SMILES notation for N-benzyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-piperidin-1-ium-1-ylacetamide?
The canonical SMILES for N-benzyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-piperidin-1-ium-1-ylacetamide is COc1ccc(-c2nc(N(Cc3ccccc3)C(=O)C[NH+]3CCCCC3)sc2C)cc1.
What is the InChIKey of N-benzyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-piperidin-1-ium-1-ylacetamide?
The InChIKey is AGLJSDRSUCITMN-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H29N3O2S/c1-19-24(21-11-13-22(30-2)14-12-21)26-25(31-19)28(17-20-9-5-3-6-10-20)23(29)18-27-15-7-4-8-16-27/h3,5-6,9-14H,4,7-8,15-18H2,1-2H3/p+1.
What are the key properties of N-benzyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-piperidin-1-ium-1-ylacetamide?
N-benzyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-piperidin-1-ium-1-ylacetamide has a molecular weight of 436.60 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-piperidin-1-ium-1-ylacetamide is sourced from PubChem (CID 2332200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).