N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1-methyl-2-oxopiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide

C28H34N6O3S — CID 164753331

IUPACN-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1-methyl-2-oxopiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
SMILESCCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc([C@@H]4CCN(C)C(=O)C4)nc3c2)cnc1N
InChIInChI=1S/C28H34N6O3S/c1-4-17-11-20(14-30-25(17)29)31-26(36)28(37)34-15-16(2)5-7-22(34)18-6-8-23-21(12-18)32-27(38-23)19-9-10-33(3)24(35)13-19/h6,8,11-12,14,16,19,22H,4-5,7,9-10,13,15H2,1-3H3,(H2,29,30)(H,31,36)/t16-,19+,22+/m0/s1
InChIKeyBGXLNQVCULAJSF-DKZVUGQWSA-N
MW534.69 g/mol
LogP4.11
Rot. Bonds4

About N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1-methyl-2-oxopiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide

N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1-methyl-2-oxopiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide (PubChem CID 164753331) has the molecular formula C28H34N6O3S and a molecular weight of 534.69 g/mol. Its IUPAC name is N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1-methyl-2-oxopiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1-methyl-2-oxopiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
PubChem CID164753331
Molecular FormulaC28H34N6O3S
Molecular Weight534.69 g/mol
Exact Mass534.24
IUPAC NameN-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1-methyl-2-oxopiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
SMILESCCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc([C@@H]4CCN(C)C(=O)C4)nc3c2)cnc1N
InChIInChI=1S/C28H34N6O3S/c1-4-17-11-20(14-30-25(17)29)31-26(36)28(37)34-15-16(2)5-7-22(34)18-6-8-23-21(12-18)32-27(38-23)19-9-10-33(3)24(35)13-19/h6,8,11-12,14,16,19,22H,4-5,7,9-10,13,15H2,1-3H3,(H2,29,30)(H,31,36)/t16-,19+,22+/m0/s1
InChIKeyBGXLNQVCULAJSF-DKZVUGQWSA-N
XLogP4.11
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.69
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Vopimetostat
CID 164752829
N-(6-Amino-5-Methylpyridin-3-Yl)-2-((2R,5S)-2-(Benzo[D]Thiazol-5-Yl)-5-Methylpiperidin-1-Yl)-2-Oxoacetamide
CID 164753116
3-[4-(1,3-benzothiazol-5-yl)phenyl]-8-[(3-methyl-2-pyridinyl)methyl]-1-(6-oxo-1H-pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 136069450
N-[5-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]-2-pyridinyl]acetamide
CID 45482753
4-(2-amino-1,3-benzothiazol-7-yl)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]butan-1-one
CID 150393629
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 1496836
(2S)-2,6-diamino-N-[3-[6-(1,3-benzothiazol-2-ylcarbamoylamino)pyridin-3-yl]phenyl]hexanamide
CID 3011775
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 16193754
2-(1,3-benzothiazol-7-ylmethylamino)-1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]ethanone
CID 162664403
(2-Methyl-1,3-benzothiazol-5-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098939
3-(1,3-Benzothiazol-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 119099046
8-[1-(1,3-Benzothiazol-5-yl)ethyl]-3-[[6-(trifluoromethyl)pyridin-3-yl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 146415251

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1-methyl-2-oxopiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?
The IUPAC name of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1-methyl-2-oxopiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide (CID 164753331) is N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1-methyl-2-oxopiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1-methyl-2-oxopiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1-methyl-2-oxopiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide is CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc([C@@H]4CCN(C)C(=O)C4)nc3c2)cnc1N.
What is the InChIKey of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1-methyl-2-oxopiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?
The InChIKey is BGXLNQVCULAJSF-DKZVUGQWSA-N. The full InChI is InChI=1S/C28H34N6O3S/c1-4-17-11-20(14-30-25(17)29)31-26(36)28(37)34-15-16(2)5-7-22(34)18-6-8-23-21(12-18)32-27(38-23)19-9-10-33(3)24(35)13-19/h6,8,11-12,14,16,19,22H,4-5,7,9-10,13,15H2,1-3H3,(H2,29,30)(H,31,36)/t16-,19+,22+/m0/s1.
What are the key properties of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1-methyl-2-oxopiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?
N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1-methyl-2-oxopiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide has a molecular weight of 534.69 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1-methyl-2-oxopiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 164753331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).