N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetamide

C18H21N5O2S — CID 50954634

IUPACN-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetamide
SMILESCC(C)(C)c1csc(NC(=O)CNCc2n[nH]c(=O)c3ccccc23)n1
InChIInChI=1S/C18H21N5O2S/c1-18(2,3)14-10-26-17(20-14)21-15(24)9-19-8-13-11-6-4-5-7-12(11)16(25)23-22-13/h4-7,10,19H,8-9H2,1-3H3,(H,23,25)(H,20,21,24)
InChIKeyPJVIXIREVUWAQO-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.41
Rot. Bonds5

About N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetamide

N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetamide (PubChem CID 50954634) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetamide.

Molecular Properties

Compound NameN-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetamide
PubChem CID50954634
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC NameN-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetamide
SMILESCC(C)(C)c1csc(NC(=O)CNCc2n[nH]c(=O)c3ccccc23)n1
InChIInChI=1S/C18H21N5O2S/c1-18(2,3)14-10-26-17(20-14)21-15(24)9-19-8-13-11-6-4-5-7-12(11)16(25)23-22-13/h4-7,10,19H,8-9H2,1-3H3,(H,23,25)(H,20,21,24)
InChIKeyPJVIXIREVUWAQO-UHFFFAOYSA-N
XLogP2.41
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(pyridin-4-ylmethylamino)acetamide
CID 50965898
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N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
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N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(1-methylindol-3-yl)acetamide
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CID 24509256
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(2-methoxyphenoxy)acetamide
CID 2644525
2-(2-aminophenyl)sulfanyl-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide
CID 8553866
2-(2-methylphenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetamide?
The IUPAC name of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetamide (CID 50954634) is N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetamide.
What is the SMILES notation for N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetamide?
The canonical SMILES for N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetamide is CC(C)(C)c1csc(NC(=O)CNCc2n[nH]c(=O)c3ccccc23)n1.
What is the InChIKey of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetamide?
The InChIKey is PJVIXIREVUWAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-18(2,3)14-10-26-17(20-14)21-15(24)9-19-8-13-11-6-4-5-7-12(11)16(25)23-22-13/h4-7,10,19H,8-9H2,1-3H3,(H,23,25)(H,20,21,24).
What are the key properties of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetamide?
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetamide has a molecular weight of 371.47 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetamide is sourced from PubChem (CID 50954634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).