3-methyl-7-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C20H22N4OS2 — CID 112774735

IUPAC3-methyl-7-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCCn1c(SCc2cc(=O)n3c(C)csc3n2)nc2ccccc21
InChIInChI=1S/C20H22N4OS2/c1-3-4-7-10-23-17-9-6-5-8-16(17)22-19(23)27-13-15-11-18(25)24-14(2)12-26-20(24)21-15/h5-6,8-9,11-12H,3-4,7,10,13H2,1-2H3
InChIKeyWRIPAPGWVDTOTL-UHFFFAOYSA-N
MW398.56 g/mol
LogP4.90
Rot. Bonds7

About 3-methyl-7-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

3-methyl-7-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 112774735) has the molecular formula C20H22N4OS2 and a molecular weight of 398.56 g/mol. Its IUPAC name is 3-methyl-7-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-methyl-7-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID112774735
Molecular FormulaC20H22N4OS2
Molecular Weight398.56 g/mol
Exact Mass398.12
IUPAC Name3-methyl-7-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCCn1c(SCc2cc(=O)n3c(C)csc3n2)nc2ccccc21
InChIInChI=1S/C20H22N4OS2/c1-3-4-7-10-23-17-9-6-5-8-16(17)22-19(23)27-13-15-11-18(25)24-14(2)12-26-20(24)21-15/h5-6,8-9,11-12H,3-4,7,10,13H2,1-2H3
InChIKeyWRIPAPGWVDTOTL-UHFFFAOYSA-N
XLogP4.90
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-benzylsulfanyl-1-heptylbenzimidazole;hydrobromide
CID 2851940
2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 84601695
7-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42986409
7-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 94805990
2-benzylsulfanyl-1-butylbenzimidazole
CID 46731856
3-methyl-7-(phthalazin-1-ylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42946221
2-methylsulfanyl-1-pentylbenzimidazole
CID 112774737
7-[(4-tert-butylphenyl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42988467
3,5-dimethyl-4-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole
CID 112774724
7-[[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46814969
2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 42900165
3-methyl-7-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51245326

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 3-methyl-7-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 112774735) is 3-methyl-7-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 3-methyl-7-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 3-methyl-7-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CCCCCn1c(SCc2cc(=O)n3c(C)csc3n2)nc2ccccc21.
What is the InChIKey of 3-methyl-7-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is WRIPAPGWVDTOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS2/c1-3-4-7-10-23-17-9-6-5-8-16(17)22-19(23)27-13-15-11-18(25)24-14(2)12-26-20(24)21-15/h5-6,8-9,11-12H,3-4,7,10,13H2,1-2H3.
What are the key properties of 3-methyl-7-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
3-methyl-7-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 398.56 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(1-pentylbenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 112774735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).