N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1,3-thiazole-2-carboxamide

C19H18N4O2S — CID 69090014

IUPACN-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1,3-thiazole-2-carboxamide
SMILESO=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)c1nccs1
InChIInChI=1S/C19H18N4O2S/c24-17-15-7-2-1-6-14(15)16(22-23-17)11-12-4-3-5-13(10-12)21-18(25)19-20-8-9-26-19/h3-5,8-10H,1-2,6-7,11H2,(H,21,25)(H,23,24)
InChIKeyGDLJBFJWPRPWQB-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.95
Rot. Bonds4

About N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1,3-thiazole-2-carboxamide

N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1,3-thiazole-2-carboxamide (PubChem CID 69090014) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1,3-thiazole-2-carboxamide
PubChem CID69090014
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC NameN-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1,3-thiazole-2-carboxamide
SMILESO=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)c1nccs1
InChIInChI=1S/C19H18N4O2S/c24-17-15-7-2-1-6-14(15)16(22-23-17)11-12-4-3-5-13(10-12)21-18(25)19-20-8-9-26-19/h3-5,8-10H,1-2,6-7,11H2,(H,21,25)(H,23,24)
InChIKeyGDLJBFJWPRPWQB-UHFFFAOYSA-N
XLogP2.95
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1,3-thiazole-2-carboxamide (CID 69090014) is N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1,3-thiazole-2-carboxamide is O=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)c1nccs1.
What is the InChIKey of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1,3-thiazole-2-carboxamide?
The InChIKey is GDLJBFJWPRPWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c24-17-15-7-2-1-6-14(15)16(22-23-17)11-12-4-3-5-13(10-12)21-18(25)19-20-8-9-26-19/h3-5,8-10H,1-2,6-7,11H2,(H,21,25)(H,23,24).
What are the key properties of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1,3-thiazole-2-carboxamide?
N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1,3-thiazole-2-carboxamide has a molecular weight of 366.45 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 69090014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).