N-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-2-(2-methylbenzimidazol-1-yl)acetamide

C23H25N5OS — CID 5467076

IUPACN-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-2-(2-methylbenzimidazol-1-yl)acetamide
SMILESCCCCn1c(-c2ccccc2)cs/c1=N/NC(=O)Cn1c(C)nc2ccccc21
InChIInChI=1S/C23H25N5OS/c1-3-4-14-27-21(18-10-6-5-7-11-18)16-30-23(27)26-25-22(29)15-28-17(2)24-19-12-8-9-13-20(19)28/h5-13,16H,3-4,14-15H2,1-2H3,(H,25,29)/b26-23+
InChIKeyXSKJBIRMCMRJLJ-WNAAXNPUSA-N
MW419.55 g/mol
LogP4.31
Rot. Bonds7

About N-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-2-(2-methylbenzimidazol-1-yl)acetamide

N-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-2-(2-methylbenzimidazol-1-yl)acetamide (PubChem CID 5467076) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-2-(2-methylbenzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-2-(2-methylbenzimidazol-1-yl)acetamide
PubChem CID5467076
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC NameN-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-2-(2-methylbenzimidazol-1-yl)acetamide
SMILESCCCCn1c(-c2ccccc2)cs/c1=N/NC(=O)Cn1c(C)nc2ccccc21
InChIInChI=1S/C23H25N5OS/c1-3-4-14-27-21(18-10-6-5-7-11-18)16-30-23(27)26-25-22(29)15-28-17(2)24-19-12-8-9-13-20(19)28/h5-13,16H,3-4,14-15H2,1-2H3,(H,25,29)/b26-23+
InChIKeyXSKJBIRMCMRJLJ-WNAAXNPUSA-N
XLogP4.31
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 10069862
[(Z)-[3-butyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]urea
CID 15496669
2-(2-methylbenzimidazol-1-yl)-N-(1-thiophen-2-ylethylideneamino)acetamide
CID 781499
N-(benzylideneamino)-2-(2-methylbenzimidazol-1-yl)acetamide
CID 4173634
2-(2-methylbenzimidazol-1-yl)acetic acid
CID 75530217
2-(2-methylbenzimidazol-1-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 7387968
N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[2-(phenoxymethyl)benzimidazol-1-yl]acetamide
CID 112767743
2-(2-methylbenzimidazol-1-yl)-N-(2-phenoxyethyl)acetamide
CID 51190450
N-ethyl-2-(2-phenylbenzimidazol-1-yl)acetamide
CID 17032718
N-(2-acetamidoethyl)-2-(2-methylbenzimidazol-1-yl)acetamide
CID 47131203
3-hexyl-N-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-imine
CID 18813168
2-(2-methylbenzimidazol-1-yl)-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 7755575

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-2-(2-methylbenzimidazol-1-yl)acetamide?
The IUPAC name of N-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-2-(2-methylbenzimidazol-1-yl)acetamide (CID 5467076) is N-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-2-(2-methylbenzimidazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-2-(2-methylbenzimidazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-2-(2-methylbenzimidazol-1-yl)acetamide is CCCCn1c(-c2ccccc2)cs/c1=N/NC(=O)Cn1c(C)nc2ccccc21.
What is the InChIKey of N-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-2-(2-methylbenzimidazol-1-yl)acetamide?
The InChIKey is XSKJBIRMCMRJLJ-WNAAXNPUSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-3-4-14-27-21(18-10-6-5-7-11-18)16-30-23(27)26-25-22(29)15-28-17(2)24-19-12-8-9-13-20(19)28/h5-13,16H,3-4,14-15H2,1-2H3,(H,25,29)/b26-23+.
What are the key properties of N-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-2-(2-methylbenzimidazol-1-yl)acetamide?
N-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-2-(2-methylbenzimidazol-1-yl)acetamide has a molecular weight of 419.55 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-2-(2-methylbenzimidazol-1-yl)acetamide is sourced from PubChem (CID 5467076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).