1-[3-[[6-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)amino]-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one

C24H37N7OS — CID 163797919

IUPAC1-[3-[[6-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)amino]-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Nc2cc(CN3CCN(C)CC3)cc(NC3SC(C)=CN3C)n2)C1
InChIInChI=1S/C24H37N7OS/c1-5-23(32)31-8-6-7-20(17-31)25-21-13-19(16-30-11-9-28(3)10-12-30)14-22(26-21)27-24-29(4)15-18(2)33-24/h5,13-15,20,24H,1,6-12,16-17H2,2-4H3,(H2,25,26,27)
InChIKeyNCLBPGCLDBVINR-UHFFFAOYSA-N
MW471.68 g/mol
LogP2.65
Rot. Bonds7

About 1-[3-[[6-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)amino]-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one

1-[3-[[6-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)amino]-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 163797919) has the molecular formula C24H37N7OS and a molecular weight of 471.68 g/mol. Its IUPAC name is 1-[3-[[6-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)amino]-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[6-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)amino]-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID163797919
Molecular FormulaC24H37N7OS
Molecular Weight471.68 g/mol
Exact Mass471.28
IUPAC Name1-[3-[[6-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)amino]-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Nc2cc(CN3CCN(C)CC3)cc(NC3SC(C)=CN3C)n2)C1
InChIInChI=1S/C24H37N7OS/c1-5-23(32)31-8-6-7-20(17-31)25-21-13-19(16-30-11-9-28(3)10-12-30)14-22(26-21)27-24-29(4)15-18(2)33-24/h5,13-15,20,24H,1,6-12,16-17H2,2-4H3,(H2,25,26,27)
InChIKeyNCLBPGCLDBVINR-UHFFFAOYSA-N
XLogP2.65
TPSA66.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.68
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[[6-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)amino]-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

N-((1R,2S)-2-Acrylamidocyclopentyl)-5-(6-(isopropylamino)-4-methylpyridin-3-yl)-4-oxo-4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide
CID 156600786
N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylsulfanylpropanamide
CID 51082330
1-[4-(4-Piperidin-4-yl-2-pyridinyl)piperazin-1-yl]ethanone
CID 95825238
1-[4-[[[4-(6-Tert-butylsulfanyl-7-methoxy-2,3-dihydroimidazo[1,2-a]pyridin-3-yl)-6-fluoro-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone
CID 170616385
(E)-3-amino-2-[4-[[(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-methylsulfanylmethyl]amino]-6-oxo-2,3-dihydropyridin-1-yl]prop-2-enethial
CID 171489028
5-[4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-pyridin-2-one
CID 166307164
1-[4-[3-oxo-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]propyl]piperazin-1-yl]ethyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate
CID 172935171
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 47042408
6,6-dimethyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-5-oxothiomorpholine-3-carboxamide
CID 56753480
2,2-dimethyl-N-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]thiomorpholine-4-carboxamide
CID 71859669
1-[4-[4-[(Pyridin-2-ylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 75461525
N-[2-[di(propan-2-yl)amino]ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-4-carboxamide
CID 117094357

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)amino]-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[6-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)amino]-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one (CID 163797919) is 1-[3-[[6-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)amino]-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[6-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)amino]-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[6-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)amino]-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(Nc2cc(CN3CCN(C)CC3)cc(NC3SC(C)=CN3C)n2)C1.
What is the InChIKey of 1-[3-[[6-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)amino]-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is NCLBPGCLDBVINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N7OS/c1-5-23(32)31-8-6-7-20(17-31)25-21-13-19(16-30-11-9-28(3)10-12-30)14-22(26-21)27-24-29(4)15-18(2)33-24/h5,13-15,20,24H,1,6-12,16-17H2,2-4H3,(H2,25,26,27).
What are the key properties of 1-[3-[[6-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)amino]-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[3-[[6-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)amino]-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 471.68 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-[(3,5-dimethyl-2H-1,3-thiazol-2-yl)amino]-4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163797919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).