N-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide bromide

C27H41BrN4OS — CID 10302740

IUPACN-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide bromide
SMILESCN(c1ccccc1)c1nc(C(=O)NCC2CCC[N+](C)(CC3CCCCCCC3)C2)cs1.[Br-]
InChIInChI=1S/C27H40N4OS.BrH/c1-30(24-15-9-6-10-16-24)27-29-25(21-33-27)26(32)28-18-23-14-11-17-31(2,20-23)19-22-12-7-4-3-5-8-13-22;/h6,9-10,15-16,21-23H,3-5,7-8,11-14,17-20H2,1-2H3;1H
InChIKeyCVAFRBTXEQFDGS-UHFFFAOYSA-N
MW549.62 g/mol
LogP2.86
Rot. Bonds7

About N-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide bromide

N-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide bromide (PubChem CID 10302740) has the molecular formula C27H41BrN4OS and a molecular weight of 549.62 g/mol. Its IUPAC name is N-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide bromide.

Molecular Properties

Compound NameN-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide bromide
PubChem CID10302740
Molecular FormulaC27H41BrN4OS
Molecular Weight549.62 g/mol
Exact Mass548.22
IUPAC NameN-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide bromide
SMILESCN(c1ccccc1)c1nc(C(=O)NCC2CCC[N+](C)(CC3CCCCCCC3)C2)cs1.[Br-]
InChIInChI=1S/C27H40N4OS.BrH/c1-30(24-15-9-6-10-16-24)27-29-25(21-33-27)26(32)28-18-23-14-11-17-31(2,20-23)19-22-12-7-4-3-5-8-13-22;/h6,9-10,15-16,21-23H,3-5,7-8,11-14,17-20H2,1-2H3;1H
InChIKeyCVAFRBTXEQFDGS-UHFFFAOYSA-N
XLogP2.86
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(N-methylanilino)-N-[[(3S)-piperidin-3-yl]methyl]-1,3-thiazole-4-carboxamide
CID 11290447
N-[[(3S)-1-(2-cyclohexylethyl)piperidin-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide
CID 11166582
[(1E)-cyclononen-1-yl]methyl-dimethyl-[3-[[2-(N-methylanilino)-1,3-thiazole-4-carbonyl]amino]propyl]azanium bromide
CID 10143432
2-(aminomethyl)-N-(cyclooctylmethyl)-1,3-thiazole-4-carboxamide
CID 119741882
1-[2-[cyclohexyl(methyl)amino]-1,3-thiazol-4-yl]ethanone
CID 64544014
methyl 6-(cyclohexylmethylcarbamoyl)pyridine-2-carboxylate
CID 170993372
N-(cyclohexylmethyl)quinoline-2-carboxamide
CID 2496984
methyl 2-[cyclohexylmethyl(methyl)amino]-1,3-thiazole-4-carboxylate
CID 115424126
N-[(3-hydroxycyclohexyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 113241300
6-N-(cyclohexylmethyl)pyridine-2,6-dicarboxamide
CID 139664789
2-(1-aminoethyl)-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide
CID 66373599
1-[2-[cyclopentylmethyl(methyl)amino]-1,3-thiazol-4-yl]ethanone
CID 64544442

Frequently Asked Questions

What is the IUPAC name of N-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide bromide?
The IUPAC name of N-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide bromide (CID 10302740) is N-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide bromide.
What is the SMILES notation for N-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide bromide?
The canonical SMILES for N-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide bromide is CN(c1ccccc1)c1nc(C(=O)NCC2CCC[N+](C)(CC3CCCCCCC3)C2)cs1.[Br-].
What is the InChIKey of N-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide bromide?
The InChIKey is CVAFRBTXEQFDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4OS.BrH/c1-30(24-15-9-6-10-16-24)27-29-25(21-33-27)26(32)28-18-23-14-11-17-31(2,20-23)19-22-12-7-4-3-5-8-13-22;/h6,9-10,15-16,21-23H,3-5,7-8,11-14,17-20H2,1-2H3;1H.
What are the key properties of N-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide bromide?
N-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide bromide has a molecular weight of 549.62 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-3-yl]methyl]-2-(N-methylanilino)-1,3-thiazole-4-carboxamide bromide is sourced from PubChem (CID 10302740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).