[(2S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(3-methoxyphenyl)carbamate

C18H21N7O4S — CID 122444305

IUPAC[(2S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(3-methoxyphenyl)carbamate
SMILESCOc1cccc(NC(=O)ON2CCN(c3nc(N)nc4scnc34)C[C@H]2CO)c1
InChIInChI=1S/C18H21N7O4S/c1-28-13-4-2-3-11(7-13)21-18(27)29-25-6-5-24(8-12(25)9-26)15-14-16(30-10-20-14)23-17(19)22-15/h2-4,7,10,12,26H,5-6,8-9H2,1H3,(H,21,27)(H2,19,22,23)/t12-/m0/s1
InChIKeyUTUNVSNUXFUBEJ-LBPRGKRZSA-N
MW431.48 g/mol
LogP1.32
Rot. Bonds5

About [(2S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(3-methoxyphenyl)carbamate

[(2S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(3-methoxyphenyl)carbamate (PubChem CID 122444305) has the molecular formula C18H21N7O4S and a molecular weight of 431.48 g/mol. Its IUPAC name is [(2S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(3-methoxyphenyl)carbamate.

Molecular Properties

Compound Name[(2S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(3-methoxyphenyl)carbamate
PubChem CID122444305
Molecular FormulaC18H21N7O4S
Molecular Weight431.48 g/mol
Exact Mass431.14
IUPAC Name[(2S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(3-methoxyphenyl)carbamate
SMILESCOc1cccc(NC(=O)ON2CCN(c3nc(N)nc4scnc34)C[C@H]2CO)c1
InChIInChI=1S/C18H21N7O4S/c1-28-13-4-2-3-11(7-13)21-18(27)29-25-6-5-24(8-12(25)9-26)15-14-16(30-10-20-14)23-17(19)22-15/h2-4,7,10,12,26H,5-6,8-9H2,1H3,(H,21,27)(H2,19,22,23)/t12-/m0/s1
InChIKeyUTUNVSNUXFUBEJ-LBPRGKRZSA-N
XLogP1.32
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.48
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(3-methoxyphenyl)-2,3-dimethylpiperazine-1-carboxamide
CID 122443970
[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-(6-methoxy-3-pyridinyl)carbamate
CID 122444068
[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
CID 122444224
[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(4-methoxy-2-methylphenyl)carbamate
CID 122444235
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 71572647
[3-(2-amino-2-oxoethyl)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl] N-(2-methoxyphenyl)carbamate
CID 122444322
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-quinoxalin-6-ylpiperazine-1-carboxamide
CID 71572886
2-(hydroxymethyl)-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 60582022
2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 62046860
N-(3-methoxyphenyl)-6-methyl-4-[(3R)-3-methylpiperidin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 95050557
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(oxetan-3-yloxy)phenyl]piperazine-1-carboxamide
CID 122444040
2-[3-(hydroxymethyl)piperidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 60642548

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(3-methoxyphenyl)carbamate?
The IUPAC name of [(2S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(3-methoxyphenyl)carbamate (CID 122444305) is [(2S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(3-methoxyphenyl)carbamate.
What is the SMILES notation for [(2S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(3-methoxyphenyl)carbamate?
The canonical SMILES for [(2S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(3-methoxyphenyl)carbamate is COc1cccc(NC(=O)ON2CCN(c3nc(N)nc4scnc34)C[C@H]2CO)c1.
What is the InChIKey of [(2S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(3-methoxyphenyl)carbamate?
The InChIKey is UTUNVSNUXFUBEJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N7O4S/c1-28-13-4-2-3-11(7-13)21-18(27)29-25-6-5-24(8-12(25)9-26)15-14-16(30-10-20-14)23-17(19)22-15/h2-4,7,10,12,26H,5-6,8-9H2,1H3,(H,21,27)(H2,19,22,23)/t12-/m0/s1.
What are the key properties of [(2S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(3-methoxyphenyl)carbamate?
[(2S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(3-methoxyphenyl)carbamate has a molecular weight of 431.48 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(3-methoxyphenyl)carbamate is sourced from PubChem (CID 122444305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).