3-methyl-N,N'-bis[4-(2-methyl-1,3-oxazol-5-yl)phenyl]hexanediamide

C27H28N4O4 — CID 112830791

IUPAC3-methyl-N,N'-bis[4-(2-methyl-1,3-oxazol-5-yl)phenyl]hexanediamide
SMILESCc1ncc(-c2ccc(NC(=O)CCC(C)CC(=O)Nc3ccc(-c4cnc(C)o4)cc3)cc2)o1
InChIInChI=1S/C27H28N4O4/c1-17(14-27(33)31-23-11-7-21(8-12-23)25-16-29-19(3)35-25)4-13-26(32)30-22-9-5-20(6-10-22)24-15-28-18(2)34-24/h5-12,15-17H,4,13-14H2,1-3H3,(H,30,32)(H,31,33)
InChIKeyGPMHTTZAISVCKR-UHFFFAOYSA-N
MW472.55 g/mol
LogP6.00
Rot. Bonds9

About 3-methyl-N,N'-bis[4-(2-methyl-1,3-oxazol-5-yl)phenyl]hexanediamide

3-methyl-N,N'-bis[4-(2-methyl-1,3-oxazol-5-yl)phenyl]hexanediamide (PubChem CID 112830791) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 3-methyl-N,N'-bis[4-(2-methyl-1,3-oxazol-5-yl)phenyl]hexanediamide.

Molecular Properties

Compound Name3-methyl-N,N'-bis[4-(2-methyl-1,3-oxazol-5-yl)phenyl]hexanediamide
PubChem CID112830791
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name3-methyl-N,N'-bis[4-(2-methyl-1,3-oxazol-5-yl)phenyl]hexanediamide
SMILESCc1ncc(-c2ccc(NC(=O)CCC(C)CC(=O)Nc3ccc(-c4cnc(C)o4)cc3)cc2)o1
InChIInChI=1S/C27H28N4O4/c1-17(14-27(33)31-23-11-7-21(8-12-23)25-16-29-19(3)35-25)4-13-26(32)30-22-9-5-20(6-10-22)24-15-28-18(2)34-24/h5-12,15-17H,4,13-14H2,1-3H3,(H,30,32)(H,31,33)
InChIKeyGPMHTTZAISVCKR-UHFFFAOYSA-N
XLogP6.00
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-N-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]butanamide;hydrochloride
CID 119704493
2-[2-[4-(2-methyl-1,3-oxazol-5-yl)anilino]-2-oxoethyl]sulfanyl-N-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]acetamide
CID 112830792
4-(methylamino)-N-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]butanamide;hydrochloride
CID 119704467
2-amino-N-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]pentanamide
CID 119279222
(3R)-N,N'-bis(4-fluorophenyl)-3-methylhexanediamide
CID 7432118
N,N'-bis(4-fluorophenyl)-3-methylhexanediamide
CID 2832938
N-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]prop-2-enamide
CID 166405051
(2S)-2-amino-3,3-dimethyl-N-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]butanamide
CID 119704480
[4-(2-methyl-1,3-oxazol-5-yl)phenyl]thiourea
CID 86632608
N-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]-1-phenylcyclopropane-1-carboxamide
CID 71898657
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-(4-methylphenyl)propanamide
CID 16590390
2-[[4-(2-methyl-1,3-oxazol-5-yl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120974723

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N,N'-bis[4-(2-methyl-1,3-oxazol-5-yl)phenyl]hexanediamide?
The IUPAC name of 3-methyl-N,N'-bis[4-(2-methyl-1,3-oxazol-5-yl)phenyl]hexanediamide (CID 112830791) is 3-methyl-N,N'-bis[4-(2-methyl-1,3-oxazol-5-yl)phenyl]hexanediamide.
What is the SMILES notation for 3-methyl-N,N'-bis[4-(2-methyl-1,3-oxazol-5-yl)phenyl]hexanediamide?
The canonical SMILES for 3-methyl-N,N'-bis[4-(2-methyl-1,3-oxazol-5-yl)phenyl]hexanediamide is Cc1ncc(-c2ccc(NC(=O)CCC(C)CC(=O)Nc3ccc(-c4cnc(C)o4)cc3)cc2)o1.
What is the InChIKey of 3-methyl-N,N'-bis[4-(2-methyl-1,3-oxazol-5-yl)phenyl]hexanediamide?
The InChIKey is GPMHTTZAISVCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-17(14-27(33)31-23-11-7-21(8-12-23)25-16-29-19(3)35-25)4-13-26(32)30-22-9-5-20(6-10-22)24-15-28-18(2)34-24/h5-12,15-17H,4,13-14H2,1-3H3,(H,30,32)(H,31,33).
What are the key properties of 3-methyl-N,N'-bis[4-(2-methyl-1,3-oxazol-5-yl)phenyl]hexanediamide?
3-methyl-N,N'-bis[4-(2-methyl-1,3-oxazol-5-yl)phenyl]hexanediamide has a molecular weight of 472.55 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N,N'-bis[4-(2-methyl-1,3-oxazol-5-yl)phenyl]hexanediamide is sourced from PubChem (CID 112830791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).