N-(3-hydroxypropyl)-2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide

C31H33N5O3S — CID 23724144

IUPACN-(3-hydroxypropyl)-2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide
SMILESCOc1ccc(-c2csc(NCCc3nc4cc(C(=O)NCCCO)ccc4n3Cc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C31H33N5O3S/c1-21-4-6-22(7-5-21)19-36-28-13-10-24(30(38)32-15-3-17-37)18-26(28)34-29(36)14-16-33-31-35-27(20-40-31)23-8-11-25(39-2)12-9-23/h4-13,18,20,37H,3,14-17,19H2,1-2H3,(H,32,38)(H,33,35)
InChIKeyYXESBKWCQBAIHN-UHFFFAOYSA-N
MW555.70 g/mol
LogP5.29
Rot. Bonds12

About N-(3-hydroxypropyl)-2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide

N-(3-hydroxypropyl)-2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide (PubChem CID 23724144) has the molecular formula C31H33N5O3S and a molecular weight of 555.70 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide
PubChem CID23724144
Molecular FormulaC31H33N5O3S
Molecular Weight555.70 g/mol
Exact Mass555.23
IUPAC NameN-(3-hydroxypropyl)-2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide
SMILESCOc1ccc(-c2csc(NCCc3nc4cc(C(=O)NCCCO)ccc4n3Cc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C31H33N5O3S/c1-21-4-6-22(7-5-21)19-36-28-13-10-24(30(38)32-15-3-17-37)18-26(28)34-29(36)14-16-33-31-35-27(20-40-31)23-8-11-25(39-2)12-9-23/h4-13,18,20,37H,3,14-17,19H2,1-2H3,(H,32,38)(H,33,35)
InChIKeyYXESBKWCQBAIHN-UHFFFAOYSA-N
XLogP5.29
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.70
LogP ≤ 55.29
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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Related Compounds

US10889571, Example 162
CID 146507923
US10889571, Example 151
CID 146508273
US10889571, Example 157
CID 146509051
1-cyclohexyl-2-(3-furyl)-N-[(1S)-2-(4-hydroxyphenyl)-1-(2-methylthiazol-4-yl)ethyl]benzimidazole-5-carboxamide
CID 490816
1-cyclohexyl-2-(3-furyl)-N-[(1S)-2-(4-hydroxyphenyl)-1-[2-(methylamino)thiazol-4-yl]ethyl]benzimidazole-5-carboxamide
CID 490861
1-cyclohexyl-N-[(1S)-1-[2-(dimethylamino)thiazol-4-yl]-2-(4-hydroxyphenyl)ethyl]-2-(3-furyl)benzimidazole-5-carboxamide
CID 490862
N-[(1S)-1-(2-acetamidothiazol-4-yl)-2-(4-hydroxyphenyl)ethyl]-1-cyclohexyl-2-(3-furyl)benzimidazole-5-carboxamide
CID 490863
1-cyclohexyl-2-(3-furyl)-N-[(1S)-2-(4-hydroxyphenyl)-1-thiazol-4-yl-ethyl]benzimidazole-5-carboxamide
CID 490867
N-[(1S)-1-(2-aminothiazol-4-yl)-2-(4-hydroxyphenyl)ethyl]-1-cyclohexyl-2-(3-furyl)benzimidazole-5-carboxamide
CID 491266
2-(4-phenoxyphenyl)-N-(1,3-thiazol-2-ylmethyl)-3H-benzimidazole-5-carboxamide
CID 25192217
2-{[(4-fluorophenyl)methyl]sulfanyl}-1-methyl-N-{[4-(propan-2-yloxy)phenyl]methyl}-1H-1,3-benzodiazole-6-carboxamide
CID 16011558
2-{1-[4-(4-Fluoro-phenyl)-thiazol-2-ylamino]-ethyl}-1-(4-methyl-benzyl)-1H-benzoimidazole-5-carboxylic acid (3-hydroxy-propyl)-amide
CID 23724084

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide?
The IUPAC name of N-(3-hydroxypropyl)-2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide (CID 23724144) is N-(3-hydroxypropyl)-2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-(3-hydroxypropyl)-2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide?
The canonical SMILES for N-(3-hydroxypropyl)-2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide is COc1ccc(-c2csc(NCCc3nc4cc(C(=O)NCCCO)ccc4n3Cc3ccc(C)cc3)n2)cc1.
What is the InChIKey of N-(3-hydroxypropyl)-2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide?
The InChIKey is YXESBKWCQBAIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3S/c1-21-4-6-22(7-5-21)19-36-28-13-10-24(30(38)32-15-3-17-37)18-26(28)34-29(36)14-16-33-31-35-27(20-40-31)23-8-11-25(39-2)12-9-23/h4-13,18,20,37H,3,14-17,19H2,1-2H3,(H,32,38)(H,33,35).
What are the key properties of N-(3-hydroxypropyl)-2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide?
N-(3-hydroxypropyl)-2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide has a molecular weight of 555.70 g/mol, XLogP of 5.29, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 23724144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).