1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1H-indazol-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea

C33H31Cl2N9O3S — CID 89305530

IUPAC1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1H-indazol-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea
SMILESC=CCN(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CC(=O)N2[C@@H](Cc3ccc4[nH]ncc4c3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
InChIInChI=1S/C33H31Cl2N9O3S/c1-2-10-42(33(47)37-14-20-6-8-23(34)24(35)12-20)43-18-29(45)44-26(13-19-7-9-25-22(11-19)15-38-40-25)31(46)41(17-28(43)44)16-21-4-3-5-27-30(21)39-32(36)48-27/h2-9,11-12,15,26,28H,1,10,13-14,16-18H2,(H2,36,39)(H,37,47)(H,38,40)/t26-,28+/m0/s1
InChIKeyBNPWMAZOFGMRTM-XTEPFMGCSA-N
MW704.64 g/mol
LogP4.80
Rot. Bonds9

About 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1H-indazol-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea

1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1H-indazol-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea (PubChem CID 89305530) has the molecular formula C33H31Cl2N9O3S and a molecular weight of 704.64 g/mol. Its IUPAC name is 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1H-indazol-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea.

Molecular Properties

Compound Name1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1H-indazol-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea
PubChem CID89305530
Molecular FormulaC33H31Cl2N9O3S
Molecular Weight704.64 g/mol
Exact Mass703.16
IUPAC Name1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1H-indazol-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea
SMILESC=CCN(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CC(=O)N2[C@@H](Cc3ccc4[nH]ncc4c3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
InChIInChI=1S/C33H31Cl2N9O3S/c1-2-10-42(33(47)37-14-20-6-8-23(34)24(35)12-20)43-18-29(45)44-26(13-19-7-9-25-22(11-19)15-38-40-25)31(46)41(17-28(43)44)16-21-4-3-5-27-30(21)39-32(36)48-27/h2-9,11-12,15,26,28H,1,10,13-14,16-18H2,(H2,36,39)(H,37,47)(H,38,40)/t26-,28+/m0/s1
InChIKeyBNPWMAZOFGMRTM-XTEPFMGCSA-N
XLogP4.80
TPSA143.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.64
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1H-indazol-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea?
The IUPAC name of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1H-indazol-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea (CID 89305530) is 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1H-indazol-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea.
What is the SMILES notation for 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1H-indazol-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea?
The canonical SMILES for 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1H-indazol-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea is C=CCN(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CC(=O)N2[C@@H](Cc3ccc4[nH]ncc4c3)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]-5-(1H-indazol-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea?
The InChIKey is BNPWMAZOFGMRTM-XTEPFMGCSA-N. The full InChI is InChI=1S/C33H31Cl2N9O3S/c1-2-10-42(33(47)37-14-20-6-8-23(34)24(35)12-20)43-18-29(45)44-26(13-19-7-9-25-22(11-19)15-38-40-25)31(46)41(17-28(43)44)16-21-4-3-5-27-30(21)39-32(36)48-27/h2-9,11-12,15,26,28H,1,10,13-14,16-18H2,(H2,36,39)(H,37,47)(H,38,40)/t26-,28+/m0/s1.
What are the key properties of 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1H-indazol-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea?
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1H-indazol-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea has a molecular weight of 704.64 g/mol, XLogP of 4.80, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-(1H-indazol-5-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea is sourced from PubChem (CID 89305530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).