6-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamoylamino]hexanoic acid

C21H22ClN3O5 — CID 10320561

IUPAC6-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamoylamino]hexanoic acid
SMILESCOc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)NCCCCCC(=O)O
InChIInChI=1S/C21H22ClN3O5/c1-29-17-8-6-13(20-24-16-12-14(22)7-9-18(16)30-20)11-15(17)25-21(28)23-10-4-2-3-5-19(26)27/h6-9,11-12H,2-5,10H2,1H3,(H,26,27)(H2,23,25,28)
InChIKeyNXMQCVFOORVNDO-UHFFFAOYSA-N
MW431.88 g/mol
LogP4.92
Rot. Bonds9

About 6-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamoylamino]hexanoic acid

6-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamoylamino]hexanoic acid (PubChem CID 10320561) has the molecular formula C21H22ClN3O5 and a molecular weight of 431.88 g/mol. Its IUPAC name is 6-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamoylamino]hexanoic acid
PubChem CID10320561
Molecular FormulaC21H22ClN3O5
Molecular Weight431.88 g/mol
Exact Mass431.12
IUPAC Name6-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamoylamino]hexanoic acid
SMILESCOc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)NCCCCCC(=O)O
InChIInChI=1S/C21H22ClN3O5/c1-29-17-8-6-13(20-24-16-12-14(22)7-9-18(16)30-20)11-15(17)25-21(28)23-10-4-2-3-5-19(26)27/h6-9,11-12H,2-5,10H2,1H3,(H,26,27)(H2,23,25,28)
InChIKeyNXMQCVFOORVNDO-UHFFFAOYSA-N
XLogP4.92
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 1144216
(2R)-N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 2204089
2-(4-chlorophenoxy)-N-[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-methylpropanamide
CID 30307954
2-(4-chlorophenoxy)-N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-methylpropanamide
CID 17116966
N-[5-(5-bromo-1,3-benzoxazol-2-yl)-2-methoxyphenyl]but-2-ynamide
CID 163584736
N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-propan-2-ylbenzamide
CID 3815714
N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3,5-dimethoxybenzamide
CID 1363611
2,5-dichloro-N-[2-methoxy-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]benzamide
CID 39341655
5-(2,5-dichlorophenyl)-N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide
CID 17318735
N-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 880667
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-3-chloro-4-methoxybenzamide
CID 4510569
N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,2,2-trifluoroacetamide
CID 9185179

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamoylamino]hexanoic acid?
The IUPAC name of 6-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamoylamino]hexanoic acid (CID 10320561) is 6-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamoylamino]hexanoic acid.
What is the SMILES notation for 6-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamoylamino]hexanoic acid?
The canonical SMILES for 6-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamoylamino]hexanoic acid is COc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamoylamino]hexanoic acid?
The InChIKey is NXMQCVFOORVNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5/c1-29-17-8-6-13(20-24-16-12-14(22)7-9-18(16)30-20)11-15(17)25-21(28)23-10-4-2-3-5-19(26)27/h6-9,11-12H,2-5,10H2,1H3,(H,26,27)(H2,23,25,28).
What are the key properties of 6-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamoylamino]hexanoic acid?
6-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamoylamino]hexanoic acid has a molecular weight of 431.88 g/mol, XLogP of 4.92, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 10320561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).