1-[4-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone

C21H29N5OS — CID 53200890

IUPAC1-[4-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone
SMILESCC1CCN(Cc2csc(N3CCN(C(=O)Cc4cccnc4)CC3)n2)CC1
InChIInChI=1S/C21H29N5OS/c1-17-4-7-24(8-5-17)15-19-16-28-21(23-19)26-11-9-25(10-12-26)20(27)13-18-3-2-6-22-14-18/h2-3,6,14,16-17H,4-5,7-13,15H2,1H3
InChIKeyIYRKQVJVZHVCIL-UHFFFAOYSA-N
MW399.56 g/mol
LogP2.66
Rot. Bonds5

About 1-[4-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone

1-[4-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone (PubChem CID 53200890) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-[4-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[4-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone
PubChem CID53200890
Molecular FormulaC21H29N5OS
Molecular Weight399.56 g/mol
Exact Mass399.21
IUPAC Name1-[4-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone
SMILESCC1CCN(Cc2csc(N3CCN(C(=O)Cc4cccnc4)CC3)n2)CC1
InChIInChI=1S/C21H29N5OS/c1-17-4-7-24(8-5-17)15-19-16-28-21(23-19)26-11-9-25(10-12-26)20(27)13-18-3-2-6-22-14-18/h2-3,6,14,16-17H,4-5,7-13,15H2,1H3
InChIKeyIYRKQVJVZHVCIL-UHFFFAOYSA-N
XLogP2.66
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(3-Methylbutyl)-5-Oxo-6-(Pyridin-3-Yl)-4,5-Dihydro[1,3]thiazolo[5,4-B]pyridin-2-Yl]-3-Prop-2-En-1-Ylurea
CID 71816193
2-(4-fluorophenyl)-N-(4-(pyridin-2-yl)thiazol-2-yl)acetamide
CID 2660463
(3-fluorophenyl)-[(1S,5R)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 49862157
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
[(1S,2S)-2-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 49862289
N-[4-(2-pyridinyl)-2-thiazolyl]cyclopentanecarboxamide
CID 2539471
N-[4-(pyridin-2-yl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 2660429
4-methyl-N-[4-(2-pyridyl)thiazol-2-yl]benzamide
CID 5002053
1-[4-[2-[[5-(6-Methyl-3-pyridinyl)-1,3-thiazol-2-yl]amino]-4-pyridinyl]piperazin-1-yl]ethanone
CID 15978894

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[4-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone (CID 53200890) is 1-[4-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[4-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[4-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone is CC1CCN(Cc2csc(N3CCN(C(=O)Cc4cccnc4)CC3)n2)CC1.
What is the InChIKey of 1-[4-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone?
The InChIKey is IYRKQVJVZHVCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS/c1-17-4-7-24(8-5-17)15-19-16-28-21(23-19)26-11-9-25(10-12-26)20(27)13-18-3-2-6-22-14-18/h2-3,6,14,16-17H,4-5,7-13,15H2,1H3.
What are the key properties of 1-[4-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone?
1-[4-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone has a molecular weight of 399.56 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 53200890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).