N-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide

C25H28N6O2S — CID 60528721

IUPACN-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCc1cc(-c2csc(N3CCC(C)CC3)n2)c(C)n1NC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C25H28N6O2S/c1-15-9-11-30(12-10-15)25-26-21(14-34-25)20-13-16(2)31(17(20)3)28-23(32)22-18-7-5-6-8-19(18)24(33)29(4)27-22/h5-8,13-15H,9-12H2,1-4H3,(H,28,32)
InChIKeyBRCRATMWCABKBF-UHFFFAOYSA-N
MW476.61 g/mol
LogP4.10
Rot. Bonds4

About N-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide

N-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 60528721) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is N-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide
PubChem CID60528721
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC NameN-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCc1cc(-c2csc(N3CCC(C)CC3)n2)c(C)n1NC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C25H28N6O2S/c1-15-9-11-30(12-10-15)25-26-21(14-34-25)20-13-16(2)31(17(20)3)28-23(32)22-18-7-5-6-8-19(18)24(33)29(4)27-22/h5-8,13-15H,9-12H2,1-4H3,(H,28,32)
InChIKeyBRCRATMWCABKBF-UHFFFAOYSA-N
XLogP4.10
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide (CID 60528721) is N-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide is Cc1cc(-c2csc(N3CCC(C)CC3)n2)c(C)n1NC(=O)c1nn(C)c(=O)c2ccccc12.
What is the InChIKey of N-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is BRCRATMWCABKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-15-9-11-30(12-10-15)25-26-21(14-34-25)20-13-16(2)31(17(20)3)28-23(32)22-18-7-5-6-8-19(18)24(33)29(4)27-22/h5-8,13-15H,9-12H2,1-4H3,(H,28,32).
What are the key properties of N-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide?
N-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 476.61 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]pyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 60528721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).