(3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide

C18H24N3O3S+ — CID 8543713

IUPAC(3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide
SMILESCOc1cccc(-c2nc(C[NH+]3CCC[C@H](C(N)=O)C3)cs2)c1OC
InChIInChI=1S/C18H23N3O3S/c1-23-15-7-3-6-14(16(15)24-2)18-20-13(11-25-18)10-21-8-4-5-12(9-21)17(19)22/h3,6-7,11-12H,4-5,8-10H2,1-2H3,(H2,19,22)/p+1/t12-/m0/s1
InChIKeyBASVDPYBWZVMTD-LBPRGKRZSA-O
MW362.48 g/mol
LogP1.11
Rot. Bonds6

About (3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide

(3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide (PubChem CID 8543713) has the molecular formula C18H24N3O3S+ and a molecular weight of 362.48 g/mol. Its IUPAC name is (3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide
PubChem CID8543713
Molecular FormulaC18H24N3O3S+
Molecular Weight362.48 g/mol
Exact Mass362.15
IUPAC Name(3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide
SMILESCOc1cccc(-c2nc(C[NH+]3CCC[C@H](C(N)=O)C3)cs2)c1OC
InChIInChI=1S/C18H23N3O3S/c1-23-15-7-3-6-14(16(15)24-2)18-20-13(11-25-18)10-21-8-4-5-12(9-21)17(19)22/h3,6-7,11-12H,4-5,8-10H2,1-2H3,(H2,19,22)/p+1/t12-/m0/s1
InChIKeyBASVDPYBWZVMTD-LBPRGKRZSA-O
XLogP1.11
TPSA78.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide with MolForge

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Related Compounds

(3S)-1-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide
CID 9305149
ethyl 1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate
CID 8772859
(3R)-1-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide
CID 8543609
ethyl (3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate
CID 39981170
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-carbamoylbenzoate
CID 30799981
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-chlorobenzoate
CID 7775955
2-[[2-[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetic acid
CID 45492200
4-O-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089254
2-(2,3-dimethoxyphenyl)-4-propyl-1,3-thiazole
CID 145341916
N-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 60672836
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(2-chlorobenzoyl)amino]propanoate
CID 55306942
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 1-phenylcyclopentane-1-carboxylate
CID 8611711

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide (CID 8543713) is (3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide is COc1cccc(-c2nc(C[NH+]3CCC[C@H](C(N)=O)C3)cs2)c1OC.
What is the InChIKey of (3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide?
The InChIKey is BASVDPYBWZVMTD-LBPRGKRZSA-O. The full InChI is InChI=1S/C18H23N3O3S/c1-23-15-7-3-6-14(16(15)24-2)18-20-13(11-25-18)10-21-8-4-5-12(9-21)17(19)22/h3,6-7,11-12H,4-5,8-10H2,1-2H3,(H2,19,22)/p+1/t12-/m0/s1.
What are the key properties of (3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide?
(3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide has a molecular weight of 362.48 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 8543713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).