3-[5-[2,2-dimethylpropanoyl-[[6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridinyl]methyl]amino]-2-fluorophenyl]-2,2-dimethyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]propanamide

C38H49FN8O2S2 — CID 143695874

IUPAC3-[5-[2,2-dimethylpropanoyl-[[6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridinyl]methyl]amino]-2-fluorophenyl]-2,2-dimethyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]propanamide
SMILESCC(C)(C)C(=O)N(Cc1ccc(N2CCN(c3nccs3)CC2)nc1)c1ccc(F)c(CC(C)(C)C(=O)NCc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C38H49FN8O2S2/c1-37(2,3)34(49)47(25-27-9-12-32(41-23-27)44-16-18-46(19-17-44)35-40-13-20-50-35)30-10-11-31(39)28(21-30)22-38(4,5)33(48)42-24-29-26-51-36(43-29)45-14-7-6-8-15-45/h9-13,20-21,23,26H,6-8,14-19,22,24-25H2,1-5H3,(H,42,48)
InChIKeyPUMRHCSALXCZCS-UHFFFAOYSA-N
MW733.00 g/mol
LogP6.91
Rot. Bonds11

About 3-[5-[2,2-dimethylpropanoyl-[[6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridinyl]methyl]amino]-2-fluorophenyl]-2,2-dimethyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]propanamide

3-[5-[2,2-dimethylpropanoyl-[[6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridinyl]methyl]amino]-2-fluorophenyl]-2,2-dimethyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]propanamide (PubChem CID 143695874) has the molecular formula C38H49FN8O2S2 and a molecular weight of 733.00 g/mol. Its IUPAC name is 3-[5-[2,2-dimethylpropanoyl-[[6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridinyl]methyl]amino]-2-fluorophenyl]-2,2-dimethyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]propanamide.

Molecular Properties

Compound Name3-[5-[2,2-dimethylpropanoyl-[[6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridinyl]methyl]amino]-2-fluorophenyl]-2,2-dimethyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]propanamide
PubChem CID143695874
Molecular FormulaC38H49FN8O2S2
Molecular Weight733.00 g/mol
Exact Mass732.34
IUPAC Name3-[5-[2,2-dimethylpropanoyl-[[6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridinyl]methyl]amino]-2-fluorophenyl]-2,2-dimethyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]propanamide
SMILESCC(C)(C)C(=O)N(Cc1ccc(N2CCN(c3nccs3)CC2)nc1)c1ccc(F)c(CC(C)(C)C(=O)NCc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C38H49FN8O2S2/c1-37(2,3)34(49)47(25-27-9-12-32(41-23-27)44-16-18-46(19-17-44)35-40-13-20-50-35)30-10-11-31(39)28(21-30)22-38(4,5)33(48)42-24-29-26-51-36(43-29)45-14-7-6-8-15-45/h9-13,20-21,23,26H,6-8,14-19,22,24-25H2,1-5H3,(H,42,48)
InChIKeyPUMRHCSALXCZCS-UHFFFAOYSA-N
XLogP6.91
TPSA97.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.00
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[5-[2,2-dimethylpropanoyl-[[6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridinyl]methyl]amino]-2-fluorophenyl]-2,2-dimethyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]propanamide with MolForge

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Related Compounds

N-{3-[5-(2-{[6-(4-Acetyl-1-piperazinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-2-(1-methylethyl)-1,3-thiazol-4-yl]phenyl}-2-fluorobenzenesulfonamide
CID 46927522
N-{3-[5-(2-{[6-(4-Acetyl-1-piperazinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-2-(1-methylethyl)-1,3-thiazol-4-yl]phenyl}-3-fluorobenzenesulfonamide
CID 56659673
2-phenyl-1-[(1R,5S)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
CID 49862200
2-phenyl-1-[(1R,5S)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
CID 49862239
(1-phenylcyclopropyl)-[(1R,5S)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 49862240
3-phenyl-1-[(1R,5S)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
CID 49862241
4-fluoro-3-((2-(pyridin-2-ylamino)thiazol-5-ylmethyl)amino)-N-(pyridin-2-ylmethyl)benzamide
CID 11662019
N-{3-[5-(2-{[6-(4-Acetyl-1-piperazinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-2-(1-methylethyl)-1,3-thiazol-4-yl]phenyl}-4-fluorobenzenesulfonamide
CID 46927521
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
2-methyl-3-phenyl-1-[(1R,5S)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one
CID 49862288
2-(1H-indol-3-ylmethyl)-9-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 67251958
(2S)-3-phenyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)-2-(1,3-thiazol-5-ylmethylamino)propanamide
CID 72945363

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2,2-dimethylpropanoyl-[[6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridinyl]methyl]amino]-2-fluorophenyl]-2,2-dimethyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]propanamide?
The IUPAC name of 3-[5-[2,2-dimethylpropanoyl-[[6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridinyl]methyl]amino]-2-fluorophenyl]-2,2-dimethyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]propanamide (CID 143695874) is 3-[5-[2,2-dimethylpropanoyl-[[6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridinyl]methyl]amino]-2-fluorophenyl]-2,2-dimethyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]propanamide.
What is the SMILES notation for 3-[5-[2,2-dimethylpropanoyl-[[6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridinyl]methyl]amino]-2-fluorophenyl]-2,2-dimethyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]propanamide?
The canonical SMILES for 3-[5-[2,2-dimethylpropanoyl-[[6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridinyl]methyl]amino]-2-fluorophenyl]-2,2-dimethyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]propanamide is CC(C)(C)C(=O)N(Cc1ccc(N2CCN(c3nccs3)CC2)nc1)c1ccc(F)c(CC(C)(C)C(=O)NCc2csc(N3CCCCC3)n2)c1.
What is the InChIKey of 3-[5-[2,2-dimethylpropanoyl-[[6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridinyl]methyl]amino]-2-fluorophenyl]-2,2-dimethyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]propanamide?
The InChIKey is PUMRHCSALXCZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49FN8O2S2/c1-37(2,3)34(49)47(25-27-9-12-32(41-23-27)44-16-18-46(19-17-44)35-40-13-20-50-35)30-10-11-31(39)28(21-30)22-38(4,5)33(48)42-24-29-26-51-36(43-29)45-14-7-6-8-15-45/h9-13,20-21,23,26H,6-8,14-19,22,24-25H2,1-5H3,(H,42,48).
What are the key properties of 3-[5-[2,2-dimethylpropanoyl-[[6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridinyl]methyl]amino]-2-fluorophenyl]-2,2-dimethyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]propanamide?
3-[5-[2,2-dimethylpropanoyl-[[6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridinyl]methyl]amino]-2-fluorophenyl]-2,2-dimethyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]propanamide has a molecular weight of 733.00 g/mol, XLogP of 6.91, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2,2-dimethylpropanoyl-[[6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridinyl]methyl]amino]-2-fluorophenyl]-2,2-dimethyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]propanamide is sourced from PubChem (CID 143695874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).