(2R)-2-(4-oxo-3H-phthalazin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide

C19H20N4O2S — CID 124751816

IUPAC(2R)-2-(4-oxo-3H-phthalazin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
SMILESC[C@@H](C(=O)NCc1nc2c(s1)CCCC2)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H20N4O2S/c1-11(17-12-6-2-3-7-13(12)19(25)23-22-17)18(24)20-10-16-21-14-8-4-5-9-15(14)26-16/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,20,24)(H,23,25)/t11-/m1/s1
InChIKeyHTODZLSOHDMKRN-LLVKDONJSA-N
MW368.46 g/mol
LogP2.68
Rot. Bonds4

About (2R)-2-(4-oxo-3H-phthalazin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide

(2R)-2-(4-oxo-3H-phthalazin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide (PubChem CID 124751816) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is (2R)-2-(4-oxo-3H-phthalazin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(4-oxo-3H-phthalazin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
PubChem CID124751816
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name(2R)-2-(4-oxo-3H-phthalazin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
SMILESC[C@@H](C(=O)NCc1nc2c(s1)CCCC2)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H20N4O2S/c1-11(17-12-6-2-3-7-13(12)19(25)23-22-17)18(24)20-10-16-21-14-8-4-5-9-15(14)26-16/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,20,24)(H,23,25)/t11-/m1/s1
InChIKeyHTODZLSOHDMKRN-LLVKDONJSA-N
XLogP2.68
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-oxo-3H-phthalazin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide?
The IUPAC name of (2R)-2-(4-oxo-3H-phthalazin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide (CID 124751816) is (2R)-2-(4-oxo-3H-phthalazin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide.
What is the SMILES notation for (2R)-2-(4-oxo-3H-phthalazin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide?
The canonical SMILES for (2R)-2-(4-oxo-3H-phthalazin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide is C[C@@H](C(=O)NCc1nc2c(s1)CCCC2)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of (2R)-2-(4-oxo-3H-phthalazin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide?
The InChIKey is HTODZLSOHDMKRN-LLVKDONJSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-11(17-12-6-2-3-7-13(12)19(25)23-22-17)18(24)20-10-16-21-14-8-4-5-9-15(14)26-16/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,20,24)(H,23,25)/t11-/m1/s1.
What are the key properties of (2R)-2-(4-oxo-3H-phthalazin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide?
(2R)-2-(4-oxo-3H-phthalazin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide has a molecular weight of 368.46 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-oxo-3H-phthalazin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide is sourced from PubChem (CID 124751816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).