benzyl N-(cyclopropylmethyl)-N-[2-[8-[[5-(dimethylsulfamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate

C31H36N8O4S2 — CID 58874004

IUPACbenzyl N-(cyclopropylmethyl)-N-[2-[8-[[5-(dimethylsulfamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate
SMILESCc1cc(Nc2nc(CCN(CC3CC3)C(=O)OCc3ccccc3)cn3c(-c4cnn(C)c4)cnc23)sc1S(=O)(=O)N(C)C
InChIInChI=1S/C31H36N8O4S2/c1-21-14-27(44-30(21)45(41,42)36(2)3)35-28-29-32-16-26(24-15-33-37(4)18-24)39(29)19-25(34-28)12-13-38(17-22-10-11-22)31(40)43-20-23-8-6-5-7-9-23/h5-9,14-16,18-19,22H,10-13,17,20H2,1-4H3,(H,34,35)
InChIKeyXGCOWCSEFPYSFZ-UHFFFAOYSA-N
MW648.82 g/mol
LogP5.08
Rot. Bonds12

About benzyl N-(cyclopropylmethyl)-N-[2-[8-[[5-(dimethylsulfamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate

benzyl N-(cyclopropylmethyl)-N-[2-[8-[[5-(dimethylsulfamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate (PubChem CID 58874004) has the molecular formula C31H36N8O4S2 and a molecular weight of 648.82 g/mol. Its IUPAC name is benzyl N-(cyclopropylmethyl)-N-[2-[8-[[5-(dimethylsulfamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-(cyclopropylmethyl)-N-[2-[8-[[5-(dimethylsulfamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate
PubChem CID58874004
Molecular FormulaC31H36N8O4S2
Molecular Weight648.82 g/mol
Exact Mass648.23
IUPAC Namebenzyl N-(cyclopropylmethyl)-N-[2-[8-[[5-(dimethylsulfamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate
SMILESCc1cc(Nc2nc(CCN(CC3CC3)C(=O)OCc3ccccc3)cn3c(-c4cnn(C)c4)cnc23)sc1S(=O)(=O)N(C)C
InChIInChI=1S/C31H36N8O4S2/c1-21-14-27(44-30(21)45(41,42)36(2)3)35-28-29-32-16-26(24-15-33-37(4)18-24)39(29)19-25(34-28)12-13-38(17-22-10-11-22)31(40)43-20-23-8-6-5-7-9-23/h5-9,14-16,18-19,22H,10-13,17,20H2,1-4H3,(H,34,35)
InChIKeyXGCOWCSEFPYSFZ-UHFFFAOYSA-N
XLogP5.08
TPSA126.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.82
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze benzyl N-(cyclopropylmethyl)-N-[2-[8-[[5-(dimethylsulfamoyl)-4-methylthiophen-2-yl]amino]-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-(cyclopropylmethyl)-N-[2-[8-[[5-(dimethylsulfamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate?
The IUPAC name of benzyl N-(cyclopropylmethyl)-N-[2-[8-[[5-(dimethylsulfamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate (CID 58874004) is benzyl N-(cyclopropylmethyl)-N-[2-[8-[[5-(dimethylsulfamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-(cyclopropylmethyl)-N-[2-[8-[[5-(dimethylsulfamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-(cyclopropylmethyl)-N-[2-[8-[[5-(dimethylsulfamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate is Cc1cc(Nc2nc(CCN(CC3CC3)C(=O)OCc3ccccc3)cn3c(-c4cnn(C)c4)cnc23)sc1S(=O)(=O)N(C)C.
What is the InChIKey of benzyl N-(cyclopropylmethyl)-N-[2-[8-[[5-(dimethylsulfamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate?
The InChIKey is XGCOWCSEFPYSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O4S2/c1-21-14-27(44-30(21)45(41,42)36(2)3)35-28-29-32-16-26(24-15-33-37(4)18-24)39(29)19-25(34-28)12-13-38(17-22-10-11-22)31(40)43-20-23-8-6-5-7-9-23/h5-9,14-16,18-19,22H,10-13,17,20H2,1-4H3,(H,34,35).
What are the key properties of benzyl N-(cyclopropylmethyl)-N-[2-[8-[[5-(dimethylsulfamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate?
benzyl N-(cyclopropylmethyl)-N-[2-[8-[[5-(dimethylsulfamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate has a molecular weight of 648.82 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(cyclopropylmethyl)-N-[2-[8-[[5-(dimethylsulfamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate is sourced from PubChem (CID 58874004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).