(3R)-1-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide

C18H23N4O2S+ — CID 8543609

IUPAC(3R)-1-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide
SMILESCC(=O)N(c1ccccc1)c1nc(C[NH+]2CCC[C@@H](C(N)=O)C2)cs1
InChIInChI=1S/C18H22N4O2S/c1-13(23)22(16-7-3-2-4-8-16)18-20-15(12-25-18)11-21-9-5-6-14(10-21)17(19)24/h2-4,7-8,12,14H,5-6,9-11H2,1H3,(H2,19,24)/p+1/t14-/m1/s1
InChIKeyJAQSOQAJBBSPFY-CQSZACIVSA-O
MW359.48 g/mol
LogP1.11
Rot. Bonds5

About (3R)-1-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide

(3R)-1-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide (PubChem CID 8543609) has the molecular formula C18H23N4O2S+ and a molecular weight of 359.48 g/mol. Its IUPAC name is (3R)-1-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide
PubChem CID8543609
Molecular FormulaC18H23N4O2S+
Molecular Weight359.48 g/mol
Exact Mass359.15
IUPAC Name(3R)-1-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide
SMILESCC(=O)N(c1ccccc1)c1nc(C[NH+]2CCC[C@@H](C(N)=O)C2)cs1
InChIInChI=1S/C18H22N4O2S/c1-13(23)22(16-7-3-2-4-8-16)18-20-15(12-25-18)11-21-9-5-6-14(10-21)17(19)24/h2-4,7-8,12,14H,5-6,9-11H2,1H3,(H2,19,24)/p+1/t14-/m1/s1
InChIKeyJAQSOQAJBBSPFY-CQSZACIVSA-O
XLogP1.11
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-1-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide with MolForge

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Related Compounds

1-[[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxamide
CID 8556858
N-[4-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 8975018
(3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide
CID 8543713
(3S)-1-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide
CID 9305149
(3R)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxamide
CID 6962116
N-[4-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 40986377
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate
CID 8519864
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxybenzoate
CID 7797536
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-phenoxypropanoate
CID 8790409
2-O-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505745
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7783579
N-[4-[[(2-chlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 8541797

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3R)-1-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide (CID 8543609) is (3R)-1-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3R)-1-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3R)-1-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide is CC(=O)N(c1ccccc1)c1nc(C[NH+]2CCC[C@@H](C(N)=O)C2)cs1.
What is the InChIKey of (3R)-1-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide?
The InChIKey is JAQSOQAJBBSPFY-CQSZACIVSA-O. The full InChI is InChI=1S/C18H22N4O2S/c1-13(23)22(16-7-3-2-4-8-16)18-20-15(12-25-18)11-21-9-5-6-14(10-21)17(19)24/h2-4,7-8,12,14H,5-6,9-11H2,1H3,(H2,19,24)/p+1/t14-/m1/s1.
What are the key properties of (3R)-1-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide?
(3R)-1-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide has a molecular weight of 359.48 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 8543609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).