(4-methylpiperazin-1-yl)-[3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxymethyl]phenyl]methanone

C22H25N5O2S — CID 87373942

IUPAC(4-methylpiperazin-1-yl)-[3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxymethyl]phenyl]methanone
SMILESCc1csc(Nc2ncccc2OCc2cccc(C(=O)N3CCN(C)CC3)c2)n1
InChIInChI=1S/C22H25N5O2S/c1-16-15-30-22(24-16)25-20-19(7-4-8-23-20)29-14-17-5-3-6-18(13-17)21(28)27-11-9-26(2)10-12-27/h3-8,13,15H,9-12,14H2,1-2H3,(H,23,24,25)
InChIKeyFTFGPFMQITUZOZ-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.56
Rot. Bonds6

About (4-methylpiperazin-1-yl)-[3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxymethyl]phenyl]methanone

(4-methylpiperazin-1-yl)-[3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxymethyl]phenyl]methanone (PubChem CID 87373942) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxymethyl]phenyl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxymethyl]phenyl]methanone
PubChem CID87373942
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name(4-methylpiperazin-1-yl)-[3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxymethyl]phenyl]methanone
SMILESCc1csc(Nc2ncccc2OCc2cccc(C(=O)N3CCN(C)CC3)c2)n1
InChIInChI=1S/C22H25N5O2S/c1-16-15-30-22(24-16)25-20-19(7-4-8-23-20)29-14-17-5-3-6-18(13-17)21(28)27-11-9-26(2)10-12-27/h3-8,13,15H,9-12,14H2,1-2H3,(H,23,24,25)
InChIKeyFTFGPFMQITUZOZ-UHFFFAOYSA-N
XLogP3.56
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-methylpiperazin-1-yl)-2-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylmethoxy-3-pyridinyl]sulfanyl]ethanone
CID 16661005
methyl 3-[2-[(3-phenylmethoxy-2-pyridinyl)amino]-1,3-thiazol-4-yl]propanoate
CID 59225684
3-(4-methylpiperazine-1-carbonyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 176676308
[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 44570985
[3-[(2-methoxyphenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325253
(4-methylpiperazin-1-yl)-(3-propylphenyl)methanone
CID 70962080
N-(5-benzyl-3-phenylmethoxy-2-pyridinyl)-4-methyl-1,3-thiazol-2-amine;hydrochloride
CID 86639683
[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 39074574
N-(5-chloro-3-phenylmethoxy-2-pyridinyl)-4-methyl-1,3-thiazol-2-amine;hydrochloride
CID 72702870
[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110355859
[3-(methoxymethyl)phenyl]-[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 95779039
[3-(methoxymethyl)phenyl]-[(3R)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 95779038

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxymethyl]phenyl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxymethyl]phenyl]methanone (CID 87373942) is (4-methylpiperazin-1-yl)-[3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxymethyl]phenyl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxymethyl]phenyl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxymethyl]phenyl]methanone is Cc1csc(Nc2ncccc2OCc2cccc(C(=O)N3CCN(C)CC3)c2)n1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxymethyl]phenyl]methanone?
The InChIKey is FTFGPFMQITUZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-16-15-30-22(24-16)25-20-19(7-4-8-23-20)29-14-17-5-3-6-18(13-17)21(28)27-11-9-26(2)10-12-27/h3-8,13,15H,9-12,14H2,1-2H3,(H,23,24,25).
What are the key properties of (4-methylpiperazin-1-yl)-[3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxymethyl]phenyl]methanone?
(4-methylpiperazin-1-yl)-[3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxymethyl]phenyl]methanone has a molecular weight of 423.54 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]oxymethyl]phenyl]methanone is sourced from PubChem (CID 87373942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).