5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]pyridin-1-ium-3-yl]-2-(3-methylphenyl)-1,3-thiazole-4-carboxamide

C21H25N6OS+ — CID 163835531

IUPAC5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]pyridin-1-ium-3-yl]-2-(3-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCc1cccc(-c2nc(C(=O)Nc3c[nH+]ccc3N3CCC[C@H](N)C3)c(N)s2)c1
InChIInChI=1S/C21H24N6OS/c1-13-4-2-5-14(10-13)21-26-18(19(23)29-21)20(28)25-16-11-24-8-7-17(16)27-9-3-6-15(22)12-27/h2,4-5,7-8,10-11,15H,3,6,9,12,22-23H2,1H3,(H,25,28)/p+1/t15-/m0/s1
InChIKeyOHKKMPWGXQDCLS-HNNXBMFYSA-O
MW409.54 g/mol
LogP2.69
Rot. Bonds4

About 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]pyridin-1-ium-3-yl]-2-(3-methylphenyl)-1,3-thiazole-4-carboxamide

5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]pyridin-1-ium-3-yl]-2-(3-methylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 163835531) has the molecular formula C21H25N6OS+ and a molecular weight of 409.54 g/mol. Its IUPAC name is 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]pyridin-1-ium-3-yl]-2-(3-methylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]pyridin-1-ium-3-yl]-2-(3-methylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID163835531
Molecular FormulaC21H25N6OS+
Molecular Weight409.54 g/mol
Exact Mass409.18
IUPAC Name5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]pyridin-1-ium-3-yl]-2-(3-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCc1cccc(-c2nc(C(=O)Nc3c[nH+]ccc3N3CCC[C@H](N)C3)c(N)s2)c1
InChIInChI=1S/C21H24N6OS/c1-13-4-2-5-14(10-13)21-26-18(19(23)29-21)20(28)25-16-11-24-8-7-17(16)27-9-3-6-15(22)12-27/h2,4-5,7-8,10-11,15H,3,6,9,12,22-23H2,1H3,(H,25,28)/p+1/t15-/m0/s1
InChIKeyOHKKMPWGXQDCLS-HNNXBMFYSA-O
XLogP2.69
TPSA111.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 51002498
5-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 67499805
5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-pyridin-2-yl-1,3-thiazole-4-carboxamide
CID 58182177
5-amino-N-[5-[(3R)-3-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 53482781
5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluoro-3-propoxyphenyl)-1,3-thiazole-4-carboxamide
CID 51001895
5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-benzyl-1,3-thiazole-4-carboxamide
CID 51001945
5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[2-fluoro-5-[methyl(2-oxoethyl)amino]phenyl]-1,3-thiazole-4-carboxamide
CID 174666133
5-amino-N-[7-[(3S)-3-aminopiperidin-1-yl]thieno[3,2-b]pyridin-6-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 86726665
3-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-5-phenylpyridine-2-carboxamide
CID 77420756
5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 53482603
N-[5-amino-2-(3-aminopiperidin-1-yl)phenyl]-2-(5-methyl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 67514837
3-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-6-(4-methylthiophen-2-yl)pyridine-2-carboxamide
CID 77420686

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]pyridin-1-ium-3-yl]-2-(3-methylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]pyridin-1-ium-3-yl]-2-(3-methylphenyl)-1,3-thiazole-4-carboxamide (CID 163835531) is 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]pyridin-1-ium-3-yl]-2-(3-methylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]pyridin-1-ium-3-yl]-2-(3-methylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]pyridin-1-ium-3-yl]-2-(3-methylphenyl)-1,3-thiazole-4-carboxamide is Cc1cccc(-c2nc(C(=O)Nc3c[nH+]ccc3N3CCC[C@H](N)C3)c(N)s2)c1.
What is the InChIKey of 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]pyridin-1-ium-3-yl]-2-(3-methylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is OHKKMPWGXQDCLS-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H24N6OS/c1-13-4-2-5-14(10-13)21-26-18(19(23)29-21)20(28)25-16-11-24-8-7-17(16)27-9-3-6-15(22)12-27/h2,4-5,7-8,10-11,15H,3,6,9,12,22-23H2,1H3,(H,25,28)/p+1/t15-/m0/s1.
What are the key properties of 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]pyridin-1-ium-3-yl]-2-(3-methylphenyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]pyridin-1-ium-3-yl]-2-(3-methylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 409.54 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]pyridin-1-ium-3-yl]-2-(3-methylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 163835531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).