N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide

C21H25N5O2S2 — CID 56518179

IUPACN-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
SMILESCN1CCN(c2ccccc2CNC(=O)CSCc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C21H25N5O2S2/c1-24-6-8-25(9-7-24)18-5-3-2-4-16(18)13-22-19(27)15-29-14-17-12-20(28)26-10-11-30-21(26)23-17/h2-5,10-12H,6-9,13-15H2,1H3,(H,22,27)
InChIKeyYCMKWAKVYOEFHL-UHFFFAOYSA-N
MW443.60 g/mol
LogP2.06
Rot. Bonds7

About N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide

N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide (PubChem CID 56518179) has the molecular formula C21H25N5O2S2 and a molecular weight of 443.60 g/mol. Its IUPAC name is N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
PubChem CID56518179
Molecular FormulaC21H25N5O2S2
Molecular Weight443.60 g/mol
Exact Mass443.14
IUPAC NameN-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
SMILESCN1CCN(c2ccccc2CNC(=O)CSCc2cc(=O)n3ccsc3n2)CC1
InChIInChI=1S/C21H25N5O2S2/c1-24-6-8-25(9-7-24)18-5-3-2-4-16(18)13-22-19(27)15-29-14-17-12-20(28)26-10-11-30-21(26)23-17/h2-5,10-12H,6-9,13-15H2,1H3,(H,22,27)
InChIKeyYCMKWAKVYOEFHL-UHFFFAOYSA-N
XLogP2.06
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 42944493
N-[2-(ethylaminomethyl)phenyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 119439637
N-[(4-chlorophenyl)methyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 51168940
2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide
CID 46400994
7-[[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51636839
N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 51654214
7-[[2-(4-methyl-2-phenylpiperazin-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 55543955
N-(4-acetamidophenyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 46635043
7-[[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46643714
N-(4-anilinophenyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 52561818
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide
CID 56517826
N-[2-(cycloheptylamino)ethyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide;hydrochloride
CID 119620148

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide?
The IUPAC name of N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide (CID 56518179) is N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide is CN1CCN(c2ccccc2CNC(=O)CSCc2cc(=O)n3ccsc3n2)CC1.
What is the InChIKey of N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide?
The InChIKey is YCMKWAKVYOEFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S2/c1-24-6-8-25(9-7-24)18-5-3-2-4-16(18)13-22-19(27)15-29-14-17-12-20(28)26-10-11-30-21(26)23-17/h2-5,10-12H,6-9,13-15H2,1H3,(H,22,27).
What are the key properties of N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide?
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide has a molecular weight of 443.60 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 56518179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).