4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide

C18H21N7O2S — CID 122443951

IUPAC4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)C(C)C2)cc1
InChIInChI=1S/C18H21N7O2S/c1-11-9-24(18(26)21-12-3-5-13(27-2)6-4-12)7-8-25(11)15-14-16(28-10-20-14)23-17(19)22-15/h3-6,10-11H,7-9H2,1-2H3,(H,21,26)(H2,19,22,23)
InChIKeyKZIBRANFIUFCCY-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.42
Rot. Bonds3

About 4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide

4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide (PubChem CID 122443951) has the molecular formula C18H21N7O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is 4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide
PubChem CID122443951
Molecular FormulaC18H21N7O2S
Molecular Weight399.48 g/mol
Exact Mass399.15
IUPAC Name4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)C(C)C2)cc1
InChIInChI=1S/C18H21N7O2S/c1-11-9-24(18(26)21-12-3-5-13(27-2)6-4-12)7-8-25(11)15-14-16(28-10-20-14)23-17(19)22-15/h3-6,10-11H,7-9H2,1-2H3,(H,21,26)(H2,19,22,23)
InChIKeyKZIBRANFIUFCCY-UHFFFAOYSA-N
XLogP2.42
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide?
The IUPAC name of 4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide (CID 122443951) is 4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide?
The canonical SMILES for 4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)C(C)C2)cc1.
What is the InChIKey of 4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide?
The InChIKey is KZIBRANFIUFCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2S/c1-11-9-24(18(26)21-12-3-5-13(27-2)6-4-12)7-8-25(11)15-14-16(28-10-20-14)23-17(19)22-15/h3-6,10-11H,7-9H2,1-2H3,(H,21,26)(H2,19,22,23).
What are the key properties of 4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide?
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide has a molecular weight of 399.48 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide is sourced from PubChem (CID 122443951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).