benzyl N-[2-[7-(benzylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate

C22H21N5O2S — CID 146662421

IUPACbenzyl N-[2-[7-(benzylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
SMILESO=C(NCCc1nc2c(NCc3ccccc3)ncnc2s1)OCc1ccccc1
InChIInChI=1S/C22H21N5O2S/c28-22(29-14-17-9-5-2-6-10-17)23-12-11-18-27-19-20(25-15-26-21(19)30-18)24-13-16-7-3-1-4-8-16/h1-10,15H,11-14H2,(H,23,28)(H,24,25,26)
InChIKeyCZEVMGZCDJYFMB-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.17
Rot. Bonds8

About benzyl N-[2-[7-(benzylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate

benzyl N-[2-[7-(benzylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate (PubChem CID 146662421) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is benzyl N-[2-[7-(benzylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[7-(benzylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
PubChem CID146662421
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Namebenzyl N-[2-[7-(benzylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
SMILESO=C(NCCc1nc2c(NCc3ccccc3)ncnc2s1)OCc1ccccc1
InChIInChI=1S/C22H21N5O2S/c28-22(29-14-17-9-5-2-6-10-17)23-12-11-18-27-19-20(25-15-26-21(19)30-18)24-13-16-7-3-1-4-8-16/h1-10,15H,11-14H2,(H,23,28)(H,24,25,26)
InChIKeyCZEVMGZCDJYFMB-UHFFFAOYSA-N
XLogP4.17
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-aminoethyl)-N-[(3-amino-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 146662473
benzyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 14103856
benzyl N-(3-deuteriopropyl)carbamate
CID 173247351
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
benzyl N-[2-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]amino]ethyl]carbamate
CID 70812241
benzyl N-[2-(4-ethylphenyl)ethyl]carbamate
CID 90974027
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[7-(benzylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[7-(benzylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate (CID 146662421) is benzyl N-[2-[7-(benzylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[7-(benzylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[7-(benzylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate is O=C(NCCc1nc2c(NCc3ccccc3)ncnc2s1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[7-(benzylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate?
The InChIKey is CZEVMGZCDJYFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c28-22(29-14-17-9-5-2-6-10-17)23-12-11-18-27-19-20(25-15-26-21(19)30-18)24-13-16-7-3-1-4-8-16/h1-10,15H,11-14H2,(H,23,28)(H,24,25,26).
What are the key properties of benzyl N-[2-[7-(benzylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate?
benzyl N-[2-[7-(benzylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate has a molecular weight of 419.51 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[7-(benzylamino)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate is sourced from PubChem (CID 146662421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).