1-[(5S,8aS)-5-benzyl-7-[(7-fluoro-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea

C32H35FN6O3S — CID 70993241

IUPAC1-[(5S,8aS)-5-benzyl-7-[(7-fluoro-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea
SMILESCCCN(C(=O)NCC1=CCCC=C1)N1CC(=O)N2[C@@H](Cc3ccccc3)C(=O)N(Cc3ccc(F)c4scnc34)C[C@@H]21
InChIInChI=1S/C32H35FN6O3S/c1-2-15-37(32(42)34-17-23-11-7-4-8-12-23)38-20-28(40)39-26(16-22-9-5-3-6-10-22)31(41)36(19-27(38)39)18-24-13-14-25(33)30-29(24)35-21-43-30/h3,5-7,9-14,21,26-27H,2,4,8,15-20H2,1H3,(H,34,42)/t26-,27+/m0/s1
InChIKeyOCQCVPCFLCKUEM-RRPNLBNLSA-N
MW602.74 g/mol
LogP4.47
Rot. Bonds9

About 1-[(5S,8aS)-5-benzyl-7-[(7-fluoro-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea

1-[(5S,8aS)-5-benzyl-7-[(7-fluoro-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea (PubChem CID 70993241) has the molecular formula C32H35FN6O3S and a molecular weight of 602.74 g/mol. Its IUPAC name is 1-[(5S,8aS)-5-benzyl-7-[(7-fluoro-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea.

Molecular Properties

Compound Name1-[(5S,8aS)-5-benzyl-7-[(7-fluoro-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea
PubChem CID70993241
Molecular FormulaC32H35FN6O3S
Molecular Weight602.74 g/mol
Exact Mass602.25
IUPAC Name1-[(5S,8aS)-5-benzyl-7-[(7-fluoro-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea
SMILESCCCN(C(=O)NCC1=CCCC=C1)N1CC(=O)N2[C@@H](Cc3ccccc3)C(=O)N(Cc3ccc(F)c4scnc34)C[C@@H]21
InChIInChI=1S/C32H35FN6O3S/c1-2-15-37(32(42)34-17-23-11-7-4-8-12-23)38-20-28(40)39-26(16-22-9-5-3-6-10-22)31(41)36(19-27(38)39)18-24-13-14-25(33)30-29(24)35-21-43-30/h3,5-7,9-14,21,26-27H,2,4,8,15-20H2,1H3,(H,34,42)/t26-,27+/m0/s1
InChIKeyOCQCVPCFLCKUEM-RRPNLBNLSA-N
XLogP4.47
TPSA89.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.74
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(5S,8aS)-5-benzyl-7-[(7-fluoro-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-5-benzyl-7-[(7-fluoro-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea?
The IUPAC name of 1-[(5S,8aS)-5-benzyl-7-[(7-fluoro-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea (CID 70993241) is 1-[(5S,8aS)-5-benzyl-7-[(7-fluoro-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea.
What is the SMILES notation for 1-[(5S,8aS)-5-benzyl-7-[(7-fluoro-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea?
The canonical SMILES for 1-[(5S,8aS)-5-benzyl-7-[(7-fluoro-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea is CCCN(C(=O)NCC1=CCCC=C1)N1CC(=O)N2[C@@H](Cc3ccccc3)C(=O)N(Cc3ccc(F)c4scnc34)C[C@@H]21.
What is the InChIKey of 1-[(5S,8aS)-5-benzyl-7-[(7-fluoro-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea?
The InChIKey is OCQCVPCFLCKUEM-RRPNLBNLSA-N. The full InChI is InChI=1S/C32H35FN6O3S/c1-2-15-37(32(42)34-17-23-11-7-4-8-12-23)38-20-28(40)39-26(16-22-9-5-3-6-10-22)31(41)36(19-27(38)39)18-24-13-14-25(33)30-29(24)35-21-43-30/h3,5-7,9-14,21,26-27H,2,4,8,15-20H2,1H3,(H,34,42)/t26-,27+/m0/s1.
What are the key properties of 1-[(5S,8aS)-5-benzyl-7-[(7-fluoro-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea?
1-[(5S,8aS)-5-benzyl-7-[(7-fluoro-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea has a molecular weight of 602.74 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,8aS)-5-benzyl-7-[(7-fluoro-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-propylurea is sourced from PubChem (CID 70993241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).