benzyl N-[2-[8-[(3-tert-butyl-1,2-thiazol-5-yl)methyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate

C28H31N7O2S — CID 58879982

IUPACbenzyl N-[2-[8-[(3-tert-butyl-1,2-thiazol-5-yl)methyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate
SMILESCn1cc(-c2cnc3c(Cc4cc(C(C)(C)C)ns4)nc(CCNC(=O)OCc4ccccc4)cn23)cn1
InChIInChI=1S/C28H31N7O2S/c1-28(2,3)25-13-22(38-33-25)12-23-26-30-15-24(20-14-31-34(4)16-20)35(26)17-21(32-23)10-11-29-27(36)37-18-19-8-6-5-7-9-19/h5-9,13-17H,10-12,18H2,1-4H3,(H,29,36)
InChIKeyOKJFTQCWHYTPJS-UHFFFAOYSA-N
MW529.67 g/mol
LogP4.94
Rot. Bonds8

About benzyl N-[2-[8-[(3-tert-butyl-1,2-thiazol-5-yl)methyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate

benzyl N-[2-[8-[(3-tert-butyl-1,2-thiazol-5-yl)methyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate (PubChem CID 58879982) has the molecular formula C28H31N7O2S and a molecular weight of 529.67 g/mol. Its IUPAC name is benzyl N-[2-[8-[(3-tert-butyl-1,2-thiazol-5-yl)methyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[8-[(3-tert-butyl-1,2-thiazol-5-yl)methyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate
PubChem CID58879982
Molecular FormulaC28H31N7O2S
Molecular Weight529.67 g/mol
Exact Mass529.23
IUPAC Namebenzyl N-[2-[8-[(3-tert-butyl-1,2-thiazol-5-yl)methyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate
SMILESCn1cc(-c2cnc3c(Cc4cc(C(C)(C)C)ns4)nc(CCNC(=O)OCc4ccccc4)cn23)cn1
InChIInChI=1S/C28H31N7O2S/c1-28(2,3)25-13-22(38-33-25)12-23-26-30-15-24(20-14-31-34(4)16-20)35(26)17-21(32-23)10-11-29-27(36)37-18-19-8-6-5-7-9-19/h5-9,13-17H,10-12,18H2,1-4H3,(H,29,36)
InChIKeyOKJFTQCWHYTPJS-UHFFFAOYSA-N
XLogP4.94
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.67
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze benzyl N-[2-[8-[(3-tert-butyl-1,2-thiazol-5-yl)methyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[8-[(3-tert-butyl-1,2-thiazol-5-yl)methyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[8-[(3-tert-butyl-1,2-thiazol-5-yl)methyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate (CID 58879982) is benzyl N-[2-[8-[(3-tert-butyl-1,2-thiazol-5-yl)methyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[8-[(3-tert-butyl-1,2-thiazol-5-yl)methyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[8-[(3-tert-butyl-1,2-thiazol-5-yl)methyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate is Cn1cc(-c2cnc3c(Cc4cc(C(C)(C)C)ns4)nc(CCNC(=O)OCc4ccccc4)cn23)cn1.
What is the InChIKey of benzyl N-[2-[8-[(3-tert-butyl-1,2-thiazol-5-yl)methyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate?
The InChIKey is OKJFTQCWHYTPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2S/c1-28(2,3)25-13-22(38-33-25)12-23-26-30-15-24(20-14-31-34(4)16-20)35(26)17-21(32-23)10-11-29-27(36)37-18-19-8-6-5-7-9-19/h5-9,13-17H,10-12,18H2,1-4H3,(H,29,36).
What are the key properties of benzyl N-[2-[8-[(3-tert-butyl-1,2-thiazol-5-yl)methyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate?
benzyl N-[2-[8-[(3-tert-butyl-1,2-thiazol-5-yl)methyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate has a molecular weight of 529.67 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[8-[(3-tert-butyl-1,2-thiazol-5-yl)methyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate is sourced from PubChem (CID 58879982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).