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-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1-prop-2-ynylurea

C31H29Cl2N7O3S — CID 89168922

IUPAC1-[(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-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1-prop-2-ynylurea
SMILESC#CCN(C(=O)NCC1=CC(Cl)C(Cl)C=C1)N1CC(=O)N2[C@@H](c3ccccc3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
InChIInChI=1S/C31H29Cl2N7O3S/c1-2-13-38(31(43)35-15-19-11-12-22(32)23(33)14-19)39-18-26(41)40-25(39)17-37(29(42)28(40)20-7-4-3-5-8-20)16-21-9-6-10-24-27(21)36-30(34)44-24/h1,3-12,14,22-23,25,28H,13,15-18H2,(H2,34,36)(H,35,43)/t22?,23?,25-,28+/m1/s1
InChIKeySOZDZKPPNDQAPP-ZTSZWQKNSA-N
MW650.59 g/mol
LogP3.70
Rot. Bonds7

About 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-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1-prop-2-ynylurea

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-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1-prop-2-ynylurea (PubChem CID 89168922) has the molecular formula C31H29Cl2N7O3S and a molecular weight of 650.59 g/mol. Its IUPAC name is 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-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1-prop-2-ynylurea.

Molecular Properties

Compound Name1-[(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-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1-prop-2-ynylurea
PubChem CID89168922
Molecular FormulaC31H29Cl2N7O3S
Molecular Weight650.59 g/mol
Exact Mass649.14
IUPAC Name1-[(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-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1-prop-2-ynylurea
SMILESC#CCN(C(=O)NCC1=CC(Cl)C(Cl)C=C1)N1CC(=O)N2[C@@H](c3ccccc3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
InChIInChI=1S/C31H29Cl2N7O3S/c1-2-13-38(31(43)35-15-19-11-12-22(32)23(33)14-19)39-18-26(41)40-25(39)17-37(29(42)28(40)20-7-4-3-5-8-20)16-21-9-6-10-24-27(21)36-30(34)44-24/h1,3-12,14,22-23,25,28H,13,15-18H2,(H2,34,36)(H,35,43)/t22?,23?,25-,28+/m1/s1
InChIKeySOZDZKPPNDQAPP-ZTSZWQKNSA-N
XLogP3.70
TPSA115.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.59
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
CID 89168530
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
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-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea
CID 89353578
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]-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-prop-2-ynylurea
CID 89168489
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-ethenylphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea
CID 89168588
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
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-butyl-1-prop-2-ynylurea
CID 89302316
1-[(8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-butyl-1-prop-2-ynylurea
CID 89168584
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1-benzofuran-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea
CID 89168764
[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate
CID 89168800
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[[3-amino-4-(2-oxopropoxy)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea
CID 118929728

Frequently Asked Questions

What is the IUPAC name of 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-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1-prop-2-ynylurea?
The IUPAC name of 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-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1-prop-2-ynylurea (CID 89168922) is 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-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1-prop-2-ynylurea.
What is the SMILES notation for 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-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1-prop-2-ynylurea?
The canonical SMILES for 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-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1-prop-2-ynylurea is C#CCN(C(=O)NCC1=CC(Cl)C(Cl)C=C1)N1CC(=O)N2[C@@H](c3ccccc3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21.
What is the InChIKey of 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-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1-prop-2-ynylurea?
The InChIKey is SOZDZKPPNDQAPP-ZTSZWQKNSA-N. The full InChI is InChI=1S/C31H29Cl2N7O3S/c1-2-13-38(31(43)35-15-19-11-12-22(32)23(33)14-19)39-18-26(41)40-25(39)17-37(29(42)28(40)20-7-4-3-5-8-20)16-21-9-6-10-24-27(21)36-30(34)44-24/h1,3-12,14,22-23,25,28H,13,15-18H2,(H2,34,36)(H,35,43)/t22?,23?,25-,28+/m1/s1.
What are the key properties of 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-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1-prop-2-ynylurea?
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-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1-prop-2-ynylurea has a molecular weight of 650.59 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1-prop-2-ynylurea is sourced from PubChem (CID 89168922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).