N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-ethyl-4-oxophthalazine-1-carboxamide

C23H25N5O2S — CID 4784781

IUPACN-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-ethyl-4-oxophthalazine-1-carboxamide
SMILESCCCn1c(C)cc(-c2csc(NC(=O)c3nn(CC)c(=O)c4ccccc34)n2)c1C
InChIInChI=1S/C23H25N5O2S/c1-5-11-27-14(3)12-18(15(27)4)19-13-31-23(24-19)25-21(29)20-16-9-7-8-10-17(16)22(30)28(6-2)26-20/h7-10,12-13H,5-6,11H2,1-4H3,(H,24,25,29)
InChIKeySXCHQFJOSISEIL-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.62
Rot. Bonds6

About N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-ethyl-4-oxophthalazine-1-carboxamide

N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-ethyl-4-oxophthalazine-1-carboxamide (PubChem CID 4784781) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-ethyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-ethyl-4-oxophthalazine-1-carboxamide
PubChem CID4784781
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC NameN-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-ethyl-4-oxophthalazine-1-carboxamide
SMILESCCCn1c(C)cc(-c2csc(NC(=O)c3nn(CC)c(=O)c4ccccc34)n2)c1C
InChIInChI=1S/C23H25N5O2S/c1-5-11-27-14(3)12-18(15(27)4)19-13-31-23(24-19)25-21(29)20-16-9-7-8-10-17(16)22(30)28(6-2)26-20/h7-10,12-13H,5-6,11H2,1-4H3,(H,24,25,29)
InChIKeySXCHQFJOSISEIL-UHFFFAOYSA-N
XLogP4.62
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-ethyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-ethyl-4-oxophthalazine-1-carboxamide (CID 4784781) is N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-ethyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-ethyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-ethyl-4-oxophthalazine-1-carboxamide is CCCn1c(C)cc(-c2csc(NC(=O)c3nn(CC)c(=O)c4ccccc34)n2)c1C.
What is the InChIKey of N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-ethyl-4-oxophthalazine-1-carboxamide?
The InChIKey is SXCHQFJOSISEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-5-11-27-14(3)12-18(15(27)4)19-13-31-23(24-19)25-21(29)20-16-9-7-8-10-17(16)22(30)28(6-2)26-20/h7-10,12-13H,5-6,11H2,1-4H3,(H,24,25,29).
What are the key properties of N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-ethyl-4-oxophthalazine-1-carboxamide?
N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-ethyl-4-oxophthalazine-1-carboxamide has a molecular weight of 435.55 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-ethyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 4784781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).