(2R)-N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide

C18H18N6O3S — CID 41110980

IUPAC(2R)-N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
SMILESCC[C@H](C(=O)Nc1nc2ccccc2s1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H18N6O3S/c1-4-11(15(25)21-17-20-10-7-5-6-8-12(10)28-17)24-9-19-14-13(24)16(26)23(3)18(27)22(14)2/h5-9,11H,4H2,1-3H3,(H,20,21,25)/t11-/m1/s1
InChIKeyNPEGIXNVJJBTCB-LLVKDONJSA-N
MW398.45 g/mol
LogP1.63
Rot. Bonds4

About (2R)-N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide

(2R)-N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide (PubChem CID 41110980) has the molecular formula C18H18N6O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is (2R)-N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
PubChem CID41110980
Molecular FormulaC18H18N6O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC Name(2R)-N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
SMILESCC[C@H](C(=O)Nc1nc2ccccc2s1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H18N6O3S/c1-4-11(15(25)21-17-20-10-7-5-6-8-12(10)28-17)24-9-19-14-13(24)16(26)23(3)18(27)22(14)2/h5-9,11H,4H2,1-3H3,(H,20,21,25)/t11-/m1/s1
InChIKeyNPEGIXNVJJBTCB-LLVKDONJSA-N
XLogP1.63
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The IUPAC name of (2R)-N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide (CID 41110980) is (2R)-N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide.
What is the SMILES notation for (2R)-N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The canonical SMILES for (2R)-N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide is CC[C@H](C(=O)Nc1nc2ccccc2s1)n1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of (2R)-N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The InChIKey is NPEGIXNVJJBTCB-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18N6O3S/c1-4-11(15(25)21-17-20-10-7-5-6-8-12(10)28-17)24-9-19-14-13(24)16(26)23(3)18(27)22(14)2/h5-9,11H,4H2,1-3H3,(H,20,21,25)/t11-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
(2R)-N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide has a molecular weight of 398.45 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide is sourced from PubChem (CID 41110980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).