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

C18H21N7O2S — CID 122444047

IUPAC4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
SMILESCOc1ccc(CNC(=O)N2CCN(c3nc(N)nc4scnc34)CC2)cc1
InChIInChI=1S/C18H21N7O2S/c1-27-13-4-2-12(3-5-13)10-20-18(26)25-8-6-24(7-9-25)15-14-16(28-11-21-14)23-17(19)22-15/h2-5,11H,6-10H2,1H3,(H,20,26)(H2,19,22,23)
InChIKeyLCMSWEQBIYJZPQ-UHFFFAOYSA-N
MW399.48 g/mol
LogP1.71
Rot. Bonds4

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

4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide (PubChem CID 122444047) 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)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
PubChem CID122444047
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)methyl]piperazine-1-carboxamide
SMILESCOc1ccc(CNC(=O)N2CCN(c3nc(N)nc4scnc34)CC2)cc1
InChIInChI=1S/C18H21N7O2S/c1-27-13-4-2-12(3-5-13)10-20-18(26)25-8-6-24(7-9-25)15-14-16(28-11-21-14)23-17(19)22-15/h2-5,11H,6-10H2,1H3,(H,20,26)(H2,19,22,23)
InChIKeyLCMSWEQBIYJZPQ-UHFFFAOYSA-N
XLogP1.71
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 51.71
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)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide (CID 122444047) is 4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide is COc1ccc(CNC(=O)N2CCN(c3nc(N)nc4scnc34)CC2)cc1.
What is the InChIKey of 4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide?
The InChIKey is LCMSWEQBIYJZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2S/c1-27-13-4-2-12(3-5-13)10-20-18(26)25-8-6-24(7-9-25)15-14-16(28-11-21-14)23-17(19)22-15/h2-5,11H,6-10H2,1H3,(H,20,26)(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)methyl]piperazine-1-carboxamide?
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide has a molecular weight of 399.48 g/mol, XLogP of 1.71, 4 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)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 122444047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).