N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[cyanomethyl(dimethylcarbamoyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide

C33H33N9O4S — CID 89353597

IUPACN-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[cyanomethyl(dimethylcarbamoyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide
SMILESCN(C)C(=O)N(CC#N)N1CC(=O)N2[C@@H](Cc3ccc(NC(=O)c4ccccc4)cc3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
InChIInChI=1S/C33H33N9O4S/c1-38(2)33(46)40(16-15-34)41-20-28(43)42-25(17-21-11-13-24(14-12-21)36-30(44)22-7-4-3-5-8-22)31(45)39(19-27(41)42)18-23-9-6-10-26-29(23)37-32(35)47-26/h3-14,25,27H,16-20H2,1-2H3,(H2,35,37)(H,36,44)/t25-,27+/m0/s1
InChIKeySYNCNLIBEIYIEY-AHKZPQOWSA-N
MW651.75 g/mol
LogP2.98
Rot. Bonds8

About N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[cyanomethyl(dimethylcarbamoyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide

N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[cyanomethyl(dimethylcarbamoyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide (PubChem CID 89353597) has the molecular formula C33H33N9O4S and a molecular weight of 651.75 g/mol. Its IUPAC name is N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[cyanomethyl(dimethylcarbamoyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[cyanomethyl(dimethylcarbamoyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide
PubChem CID89353597
Molecular FormulaC33H33N9O4S
Molecular Weight651.75 g/mol
Exact Mass651.24
IUPAC NameN-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[cyanomethyl(dimethylcarbamoyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide
SMILESCN(C)C(=O)N(CC#N)N1CC(=O)N2[C@@H](Cc3ccc(NC(=O)c4ccccc4)cc3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
InChIInChI=1S/C33H33N9O4S/c1-38(2)33(46)40(16-15-34)41-20-28(43)42-25(17-21-11-13-24(14-12-21)36-30(44)22-7-4-3-5-8-22)31(45)39(19-27(41)42)18-23-9-6-10-26-29(23)37-32(35)47-26/h3-14,25,27H,16-20H2,1-2H3,(H2,35,37)(H,36,44)/t25-,27+/m0/s1
InChIKeySYNCNLIBEIYIEY-AHKZPQOWSA-N
XLogP2.98
TPSA159.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.75
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[cyanomethyl(dimethylcarbamoyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide with MolForge

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Related Compounds

1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[[4-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea
CID 89301867
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[[4-(methanesulfonamido)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea
CID 89353734
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-benzyl-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
CID 89305551
[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[cyanomethyl-[(3,4-dichlorophenyl)methylcarbamoyl]amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate
CID 89232934
benzyl 3-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[butylcarbamoyl(cyanomethyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]prop-2-ynoate
CID 118929712
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-aminophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propylurea
CID 89305587
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-(cyanomethyl)urea
CID 89301181
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(3-amino-4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-prop-2-ynylurea
CID 89301220
N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide
CID 89302341
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(5-hydroxy-2-pyridinyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea
CID 89302288
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-prop-2-ynylurea
CID 118929470
N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-fluorophenyl)methylcarbamoyl-propan-2-ylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]formamide
CID 89302194

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[cyanomethyl(dimethylcarbamoyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide?
The IUPAC name of N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[cyanomethyl(dimethylcarbamoyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide (CID 89353597) is N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[cyanomethyl(dimethylcarbamoyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide.
What is the SMILES notation for N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[cyanomethyl(dimethylcarbamoyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide?
The canonical SMILES for N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[cyanomethyl(dimethylcarbamoyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide is CN(C)C(=O)N(CC#N)N1CC(=O)N2[C@@H](Cc3ccc(NC(=O)c4ccccc4)cc3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21.
What is the InChIKey of N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[cyanomethyl(dimethylcarbamoyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide?
The InChIKey is SYNCNLIBEIYIEY-AHKZPQOWSA-N. The full InChI is InChI=1S/C33H33N9O4S/c1-38(2)33(46)40(16-15-34)41-20-28(43)42-25(17-21-11-13-24(14-12-21)36-30(44)22-7-4-3-5-8-22)31(45)39(19-27(41)42)18-23-9-6-10-26-29(23)37-32(35)47-26/h3-14,25,27H,16-20H2,1-2H3,(H2,35,37)(H,36,44)/t25-,27+/m0/s1.
What are the key properties of N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[cyanomethyl(dimethylcarbamoyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide?
N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[cyanomethyl(dimethylcarbamoyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide has a molecular weight of 651.75 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[cyanomethyl(dimethylcarbamoyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 89353597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).