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

C18H22ClN4O2S+ — CID 8556858

IUPAC1-[[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxamide
SMILESCC(=O)N(c1cccc(Cl)c1)c1nc(C[NH+]2CCC(C(N)=O)CC2)cs1
InChIInChI=1S/C18H21ClN4O2S/c1-12(24)23(16-4-2-3-14(19)9-16)18-21-15(11-26-18)10-22-7-5-13(6-8-22)17(20)25/h2-4,9,11,13H,5-8,10H2,1H3,(H2,20,25)/p+1
InChIKeyIELMMKLPKPPRMJ-UHFFFAOYSA-O
MW393.92 g/mol
LogP1.76
Rot. Bonds5

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

1-[[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxamide (PubChem CID 8556858) has the molecular formula C18H22ClN4O2S+ and a molecular weight of 393.92 g/mol. Its IUPAC name is 1-[[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxamide
PubChem CID8556858
Molecular FormulaC18H22ClN4O2S+
Molecular Weight393.92 g/mol
Exact Mass393.11
IUPAC Name1-[[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxamide
SMILESCC(=O)N(c1cccc(Cl)c1)c1nc(C[NH+]2CCC(C(N)=O)CC2)cs1
InChIInChI=1S/C18H21ClN4O2S/c1-12(24)23(16-4-2-3-14(19)9-16)18-21-15(11-26-18)10-22-7-5-13(6-8-22)17(20)25/h2-4,9,11,13H,5-8,10H2,1H3,(H2,20,25)/p+1
InChIKeyIELMMKLPKPPRMJ-UHFFFAOYSA-O
XLogP1.76
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3R)-1-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide
CID 8543609
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CID 71909188
N-(3-chlorophenyl)-N-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 39046550
N-(3-chlorophenyl)-N-(4-formyl-1,3-thiazol-2-yl)acetamide
CID 3728040
[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968229
[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 24685612
[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl (E)-3-(furan-2-yl)prop-2-enoate
CID 7852152
[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate
CID 8018268
N-(2,4-dimethylphenyl)-N-[4-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 8557799
N-[4-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide
CID 86885105
N-[(Z)-[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methylideneamino]acetamide
CID 9073997
methyl 1-[[2-(N-acetyl-2,4-difluoroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate
CID 8754466

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxamide (CID 8556858) is 1-[[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxamide is CC(=O)N(c1cccc(Cl)c1)c1nc(C[NH+]2CCC(C(N)=O)CC2)cs1.
What is the InChIKey of 1-[[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxamide?
The InChIKey is IELMMKLPKPPRMJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21ClN4O2S/c1-12(24)23(16-4-2-3-14(19)9-16)18-21-15(11-26-18)10-22-7-5-13(6-8-22)17(20)25/h2-4,9,11,13H,5-8,10H2,1H3,(H2,20,25)/p+1.
What are the key properties of 1-[[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxamide?
1-[[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxamide has a molecular weight of 393.92 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 8556858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).