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-butyl-1-propylurea

C30H37N9O3S — CID 118929576

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-butyl-1-propylurea
SMILESCCCCNC(=O)N(CCC)N1CC(=O)N2[C@@H](Cc3ccc4[nH]ncc4c3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
InChIInChI=1S/C30H37N9O3S/c1-3-5-11-32-30(42)37(12-4-2)38-18-26(40)39-23(14-19-9-10-22-21(13-19)15-33-35-22)28(41)36(17-25(38)39)16-20-7-6-8-24-27(20)34-29(31)43-24/h6-10,13,15,23,25H,3-5,11-12,14,16-18H2,1-2H3,(H2,31,34)(H,32,42)(H,33,35)/t23-,25+/m0/s1
InChIKeyBFBKGFYDEUWLOY-UKILVPOCSA-N
MW603.75 g/mol
LogP3.32
Rot. Bonds10

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-butyl-1-propylurea

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-butyl-1-propylurea (PubChem CID 118929576) has the molecular formula C30H37N9O3S and a molecular weight of 603.75 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-butyl-1-propylurea.

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-butyl-1-propylurea
PubChem CID118929576
Molecular FormulaC30H37N9O3S
Molecular Weight603.75 g/mol
Exact Mass603.27
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-butyl-1-propylurea
SMILESCCCCNC(=O)N(CCC)N1CC(=O)N2[C@@H](Cc3ccc4[nH]ncc4c3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
InChIInChI=1S/C30H37N9O3S/c1-3-5-11-32-30(42)37(12-4-2)38-18-26(40)39-23(14-19-9-10-22-21(13-19)15-33-35-22)28(41)36(17-25(38)39)16-20-7-6-8-24-27(20)34-29(31)43-24/h6-10,13,15,23,25H,3-5,11-12,14,16-18H2,1-2H3,(H2,31,34)(H,32,42)(H,33,35)/t23-,25+/m0/s1
InChIKeyBFBKGFYDEUWLOY-UKILVPOCSA-N
XLogP3.32
TPSA143.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.75
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-butyl-1-propylurea?
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-butyl-1-propylurea (CID 118929576) 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-butyl-1-propylurea.
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-butyl-1-propylurea?
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-butyl-1-propylurea is CCCCNC(=O)N(CCC)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-butyl-1-propylurea?
The InChIKey is BFBKGFYDEUWLOY-UKILVPOCSA-N. The full InChI is InChI=1S/C30H37N9O3S/c1-3-5-11-32-30(42)37(12-4-2)38-18-26(40)39-23(14-19-9-10-22-21(13-19)15-33-35-22)28(41)36(17-25(38)39)16-20-7-6-8-24-27(20)34-29(31)43-24/h6-10,13,15,23,25H,3-5,11-12,14,16-18H2,1-2H3,(H2,31,34)(H,32,42)(H,33,35)/t23-,25+/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-butyl-1-propylurea?
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-butyl-1-propylurea has a molecular weight of 603.75 g/mol, XLogP of 3.32, 10 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-butyl-1-propylurea is sourced from PubChem (CID 118929576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).