N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C21H22N6O4S — CID 41083256

IUPACN-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCn1cnc2c1c(=O)n(CC(=O)N(C[C@@H]1CCCO1)c1nc3ccccc3s1)c(=O)n2C
InChIInChI=1S/C21H22N6O4S/c1-24-12-22-18-17(24)19(29)27(21(30)25(18)2)11-16(28)26(10-13-6-5-9-31-13)20-23-14-7-3-4-8-15(14)32-20/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3/t13-/m0/s1
InChIKeyLOGOXCMVSCQQHR-ZDUSSCGKSA-N
MW454.51 g/mol
LogP1.26
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 41083256) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID41083256
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCn1cnc2c1c(=O)n(CC(=O)N(C[C@@H]1CCCO1)c1nc3ccccc3s1)c(=O)n2C
InChIInChI=1S/C21H22N6O4S/c1-24-12-22-18-17(24)19(29)27(21(30)25(18)2)11-16(28)26(10-13-6-5-9-31-13)20-23-14-7-3-4-8-15(14)32-20/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3/t13-/m0/s1
InChIKeyLOGOXCMVSCQQHR-ZDUSSCGKSA-N
XLogP1.26
TPSA104.25 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 41083256) is N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is Cn1cnc2c1c(=O)n(CC(=O)N(C[C@@H]1CCCO1)c1nc3ccccc3s1)c(=O)n2C.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is LOGOXCMVSCQQHR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22N6O4S/c1-24-12-22-18-17(24)19(29)27(21(30)25(18)2)11-16(28)26(10-13-6-5-9-31-13)20-23-14-7-3-4-8-15(14)32-20/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3/t13-/m0/s1.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 454.51 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 41083256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).