4-[(1-methylbenzimidazol-2-yl)amino]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide

C30H29N5O2S — CID 127033537

IUPAC4-[(1-methylbenzimidazol-2-yl)amino]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide
SMILESCn1c(Nc2ccc(C(=O)NCC3(c4nc(-c5ccccc5)cs4)CCOCC3)cc2)nc2ccccc21
InChIInChI=1S/C30H29N5O2S/c1-35-26-10-6-5-9-24(26)34-29(35)32-23-13-11-22(12-14-23)27(36)31-20-30(15-17-37-18-16-30)28-33-25(19-38-28)21-7-3-2-4-8-21/h2-14,19H,15-18,20H2,1H3,(H,31,36)(H,32,34)
InChIKeyBOFKDIYVBUFIII-UHFFFAOYSA-N
MW523.66 g/mol
LogP5.92
Rot. Bonds7

About 4-[(1-methylbenzimidazol-2-yl)amino]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide

4-[(1-methylbenzimidazol-2-yl)amino]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide (PubChem CID 127033537) has the molecular formula C30H29N5O2S and a molecular weight of 523.66 g/mol. Its IUPAC name is 4-[(1-methylbenzimidazol-2-yl)amino]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[(1-methylbenzimidazol-2-yl)amino]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide
PubChem CID127033537
Molecular FormulaC30H29N5O2S
Molecular Weight523.66 g/mol
Exact Mass523.20
IUPAC Name4-[(1-methylbenzimidazol-2-yl)amino]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide
SMILESCn1c(Nc2ccc(C(=O)NCC3(c4nc(-c5ccccc5)cs4)CCOCC3)cc2)nc2ccccc21
InChIInChI=1S/C30H29N5O2S/c1-35-26-10-6-5-9-24(26)34-29(35)32-23-13-11-22(12-14-23)27(36)31-20-30(15-17-37-18-16-30)28-33-25(19-38-28)21-7-3-2-4-8-21/h2-14,19H,15-18,20H2,1H3,(H,31,36)(H,32,34)
InChIKeyBOFKDIYVBUFIII-UHFFFAOYSA-N
XLogP5.92
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylbenzimidazol-2-yl)amino]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide?
The IUPAC name of 4-[(1-methylbenzimidazol-2-yl)amino]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide (CID 127033537) is 4-[(1-methylbenzimidazol-2-yl)amino]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide.
What is the SMILES notation for 4-[(1-methylbenzimidazol-2-yl)amino]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide?
The canonical SMILES for 4-[(1-methylbenzimidazol-2-yl)amino]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide is Cn1c(Nc2ccc(C(=O)NCC3(c4nc(-c5ccccc5)cs4)CCOCC3)cc2)nc2ccccc21.
What is the InChIKey of 4-[(1-methylbenzimidazol-2-yl)amino]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide?
The InChIKey is BOFKDIYVBUFIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2S/c1-35-26-10-6-5-9-24(26)34-29(35)32-23-13-11-22(12-14-23)27(36)31-20-30(15-17-37-18-16-30)28-33-25(19-38-28)21-7-3-2-4-8-21/h2-14,19H,15-18,20H2,1H3,(H,31,36)(H,32,34).
What are the key properties of 4-[(1-methylbenzimidazol-2-yl)amino]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide?
4-[(1-methylbenzimidazol-2-yl)amino]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide has a molecular weight of 523.66 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylbenzimidazol-2-yl)amino]-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide is sourced from PubChem (CID 127033537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).