5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,4-dimethyl-1,3-thiazole-2-carboxamide

C21H26N6O3S — CID 168900088

IUPAC5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,4-dimethyl-1,3-thiazole-2-carboxamide
SMILESCCn1c(=O)[nH]c2cc(CN3CCN(c4sc(C(=O)NC)nc4C)CC3)ccc2c1=O
InChIInChI=1S/C21H26N6O3S/c1-4-27-19(29)15-6-5-14(11-16(15)24-21(27)30)12-25-7-9-26(10-8-25)20-13(2)23-18(31-20)17(28)22-3/h5-6,11H,4,7-10,12H2,1-3H3,(H,22,28)(H,24,30)
InChIKeyRGKCEKGRJOZOPT-UHFFFAOYSA-N
MW442.55 g/mol
LogP1.16
Rot. Bonds5

About 5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,4-dimethyl-1,3-thiazole-2-carboxamide

5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,4-dimethyl-1,3-thiazole-2-carboxamide (PubChem CID 168900088) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is 5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,4-dimethyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,4-dimethyl-1,3-thiazole-2-carboxamide
PubChem CID168900088
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC Name5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,4-dimethyl-1,3-thiazole-2-carboxamide
SMILESCCn1c(=O)[nH]c2cc(CN3CCN(c4sc(C(=O)NC)nc4C)CC3)ccc2c1=O
InChIInChI=1S/C21H26N6O3S/c1-4-27-19(29)15-6-5-14(11-16(15)24-21(27)30)12-25-7-9-26(10-8-25)20-13(2)23-18(31-20)17(28)22-3/h5-6,11H,4,7-10,12H2,1-3H3,(H,22,28)(H,24,30)
InChIKeyRGKCEKGRJOZOPT-UHFFFAOYSA-N
XLogP1.16
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,4-dimethyl-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,4-dimethyl-1,3-thiazole-2-carboxamide (CID 168900088) is 5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,4-dimethyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,4-dimethyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,4-dimethyl-1,3-thiazole-2-carboxamide is CCn1c(=O)[nH]c2cc(CN3CCN(c4sc(C(=O)NC)nc4C)CC3)ccc2c1=O.
What is the InChIKey of 5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,4-dimethyl-1,3-thiazole-2-carboxamide?
The InChIKey is RGKCEKGRJOZOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3S/c1-4-27-19(29)15-6-5-14(11-16(15)24-21(27)30)12-25-7-9-26(10-8-25)20-13(2)23-18(31-20)17(28)22-3/h5-6,11H,4,7-10,12H2,1-3H3,(H,22,28)(H,24,30).
What are the key properties of 5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,4-dimethyl-1,3-thiazole-2-carboxamide?
5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,4-dimethyl-1,3-thiazole-2-carboxamide has a molecular weight of 442.55 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,4-dimethyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 168900088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).