1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide

C29H28N8O3S — CID 89224505

IUPAC1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide
SMILESNC(=O)C(CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)Nc3nccs3)ccc21
InChIInChI=1S/C29H28N8O3S/c30-25(38)24(10-5-13-33-28(31)32)37-23-12-11-19(27(39)36-29-34-14-15-41-29)17-22(23)35-26(37)18-6-4-9-21(16-18)40-20-7-2-1-3-8-20/h1-4,6-9,11-12,14-17,24H,5,10,13H2,(H2,30,38)(H4,31,32,33)(H,34,36,39)
InChIKeyDCTNXOXLHAANJR-UHFFFAOYSA-N
MW568.66 g/mol
LogP4.28
Rot. Bonds11

About 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide

1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide (PubChem CID 89224505) has the molecular formula C29H28N8O3S and a molecular weight of 568.66 g/mol. Its IUPAC name is 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide
PubChem CID89224505
Molecular FormulaC29H28N8O3S
Molecular Weight568.66 g/mol
Exact Mass568.20
IUPAC Name1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide
SMILESNC(=O)C(CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)Nc3nccs3)ccc21
InChIInChI=1S/C29H28N8O3S/c30-25(38)24(10-5-13-33-28(31)32)37-23-12-11-19(27(39)36-29-34-14-15-41-29)17-22(23)35-26(37)18-6-4-9-21(16-18)40-20-7-2-1-3-8-20/h1-4,6-9,11-12,14-17,24H,5,10,13H2,(H2,30,38)(H4,31,32,33)(H,34,36,39)
InChIKeyDCTNXOXLHAANJR-UHFFFAOYSA-N
XLogP4.28
TPSA176.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.66
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide (CID 89224505) is 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide is NC(=O)C(CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)Nc3nccs3)ccc21.
What is the InChIKey of 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide?
The InChIKey is DCTNXOXLHAANJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O3S/c30-25(38)24(10-5-13-33-28(31)32)37-23-12-11-19(27(39)36-29-34-14-15-41-29)17-22(23)35-26(37)18-6-4-9-21(16-18)40-20-7-2-1-3-8-20/h1-4,6-9,11-12,14-17,24H,5,10,13H2,(H2,30,38)(H4,31,32,33)(H,34,36,39).
What are the key properties of 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide?
1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide has a molecular weight of 568.66 g/mol, XLogP of 4.28, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 89224505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).