[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

C18H19N7O4S — CID 122444224

IUPAC[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
SMILESNc1nc(N2CCN(OC(=O)Nc3ccc4c(c3)OCCO4)CC2)c2ncsc2n1
InChIInChI=1S/C18H19N7O4S/c19-17-22-15(14-16(23-17)30-10-20-14)24-3-5-25(6-4-24)29-18(26)21-11-1-2-12-13(9-11)28-8-7-27-12/h1-2,9-10H,3-8H2,(H,21,26)(H2,19,22,23)
InChIKeyPXHKZUXLSODPNR-UHFFFAOYSA-N
MW429.46 g/mol
LogP1.73
Rot. Bonds3

About [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

[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 (PubChem CID 122444224) has the molecular formula C18H19N7O4S and a molecular weight of 429.46 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID122444224
Molecular FormulaC18H19N7O4S
Molecular Weight429.46 g/mol
Exact Mass429.12
IUPAC Name[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
SMILESNc1nc(N2CCN(OC(=O)Nc3ccc4c(c3)OCCO4)CC2)c2ncsc2n1
InChIInChI=1S/C18H19N7O4S/c19-17-22-15(14-16(23-17)30-10-20-14)24-3-5-25(6-4-24)29-18(26)21-11-1-2-12-13(9-11)28-8-7-27-12/h1-2,9-10H,3-8H2,(H,21,26)(H2,19,22,23)
InChIKeyPXHKZUXLSODPNR-UHFFFAOYSA-N
XLogP1.73
TPSA127.96 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.46
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

[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)-N-quinoxalin-6-ylpiperazine-1-carboxamide
CID 71572886
[(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
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-carboxamide
CID 62807876
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-pyrimidin-2-ylpiperazine-1-carboxamide
CID 71573359
6-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-3-carboxamide
CID 62151460
2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116696589
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(3-methoxyphenyl)-2,3-dimethylpiperazine-1-carboxamide
CID 122443970
3-[4-(4-chlorophenyl)piperazin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
CID 19794364
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 66504338
methyl N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)phenyl]carbamate
CID 112989260
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-1,3-thiazole-2-carboxamide
CID 110696238

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Nc1nc(N2CCN(OC(=O)Nc3ccc4c(c3)OCCO4)CC2)c2ncsc2n1.
What is the InChIKey of [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?
The InChIKey is PXHKZUXLSODPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O4S/c19-17-22-15(14-16(23-17)30-10-20-14)24-3-5-25(6-4-24)29-18(26)21-11-1-2-12-13(9-11)28-8-7-27-12/h1-2,9-10H,3-8H2,(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)piperazin-1-yl] N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate?
[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 has a molecular weight of 429.46 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 122444224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).