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

C18H20ClN7O3S — CID 122444063

IUPAC[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(2-chloro-4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)ON2CCN(c3nc(N)nc4scnc34)[C@@H](C)C2)c(Cl)c1
InChIInChI=1S/C18H20ClN7O3S/c1-10-8-25(29-18(27)22-13-4-3-11(28-2)7-12(13)19)5-6-26(10)15-14-16(30-9-21-14)24-17(20)23-15/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,22,27)(H2,20,23,24)/t10-/m0/s1
InChIKeyILXRCNZQOXILKB-JTQLQIEISA-N
MW449.92 g/mol
LogP3.00
Rot. Bonds4

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

[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(2-chloro-4-methoxyphenyl)carbamate (PubChem CID 122444063) has the molecular formula C18H20ClN7O3S and a molecular weight of 449.92 g/mol. Its IUPAC name is [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(2-chloro-4-methoxyphenyl)carbamate.

Molecular Properties

Compound Name[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(2-chloro-4-methoxyphenyl)carbamate
PubChem CID122444063
Molecular FormulaC18H20ClN7O3S
Molecular Weight449.92 g/mol
Exact Mass449.10
IUPAC Name[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(2-chloro-4-methoxyphenyl)carbamate
SMILESCOc1ccc(NC(=O)ON2CCN(c3nc(N)nc4scnc34)[C@@H](C)C2)c(Cl)c1
InChIInChI=1S/C18H20ClN7O3S/c1-10-8-25(29-18(27)22-13-4-3-11(28-2)7-12(13)19)5-6-26(10)15-14-16(30-9-21-14)24-17(20)23-15/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,22,27)(H2,20,23,24)/t10-/m0/s1
InChIKeyILXRCNZQOXILKB-JTQLQIEISA-N
XLogP3.00
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[(3R)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(4-methoxy-2-methylphenyl)carbamate
CID 122444202
[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(4-methoxy-2-methylphenyl)carbamate
CID 122444235
[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2,4-bis(trifluoromethyl)phenyl]carbamate
CID 122444276
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-chloro-4-methylphenyl)-3-methylpiperazine-1-carboxamide
CID 122443936
[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]carbamate
CID 122444116
[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate
CID 122443971
[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
(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
[4-[[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazine-1-carbonyl]amino]phenyl] benzoate
CID 122443947
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-methoxypyrimidin-5-yl)-3-methylpiperazine-1-carboxamide
CID 122443980
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-pyrimidin-2-ylpiperazine-1-carboxamide
CID 71573359
[(2R)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(hydroxymethyl)piperazin-1-yl] N-(4-methoxyphenyl)carbamate
CID 122444031

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(2-chloro-4-methoxyphenyl)carbamate?
The IUPAC name of [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(2-chloro-4-methoxyphenyl)carbamate (CID 122444063) is [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(2-chloro-4-methoxyphenyl)carbamate.
What is the SMILES notation for [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(2-chloro-4-methoxyphenyl)carbamate?
The canonical SMILES for [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(2-chloro-4-methoxyphenyl)carbamate is COc1ccc(NC(=O)ON2CCN(c3nc(N)nc4scnc34)[C@@H](C)C2)c(Cl)c1.
What is the InChIKey of [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(2-chloro-4-methoxyphenyl)carbamate?
The InChIKey is ILXRCNZQOXILKB-JTQLQIEISA-N. The full InChI is InChI=1S/C18H20ClN7O3S/c1-10-8-25(29-18(27)22-13-4-3-11(28-2)7-12(13)19)5-6-26(10)15-14-16(30-9-21-14)24-17(20)23-15/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,22,27)(H2,20,23,24)/t10-/m0/s1.
What are the key properties of [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(2-chloro-4-methoxyphenyl)carbamate?
[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(2-chloro-4-methoxyphenyl)carbamate has a molecular weight of 449.92 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(2-chloro-4-methoxyphenyl)carbamate is sourced from PubChem (CID 122444063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).