4-[4-(1,3-benzoxazol-2-ylamino)phenyl]-N-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide

C28H27ClN4O5 — CID 16730325

IUPAC4-[4-(1,3-benzoxazol-2-ylamino)phenyl]-N-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESO=C(Nc1ccc(OCC(O)CO)cc1Cl)N1CC=C(c2ccc(Nc3nc4ccccc4o3)cc2)CC1
InChIInChI=1S/C28H27ClN4O5/c29-23-15-22(37-17-21(35)16-34)9-10-24(23)32-28(36)33-13-11-19(12-14-33)18-5-7-20(8-6-18)30-27-31-25-3-1-2-4-26(25)38-27/h1-11,15,21,34-35H,12-14,16-17H2,(H,30,31)(H,32,36)
InChIKeyAXTXYRDWMGDLDL-UHFFFAOYSA-N
MW535.00 g/mol
LogP5.28
Rot. Bonds8

About 4-[4-(1,3-benzoxazol-2-ylamino)phenyl]-N-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide

4-[4-(1,3-benzoxazol-2-ylamino)phenyl]-N-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 16730325) has the molecular formula C28H27ClN4O5 and a molecular weight of 535.00 g/mol. Its IUPAC name is 4-[4-(1,3-benzoxazol-2-ylamino)phenyl]-N-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(1,3-benzoxazol-2-ylamino)phenyl]-N-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID16730325
Molecular FormulaC28H27ClN4O5
Molecular Weight535.00 g/mol
Exact Mass534.17
IUPAC Name4-[4-(1,3-benzoxazol-2-ylamino)phenyl]-N-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESO=C(Nc1ccc(OCC(O)CO)cc1Cl)N1CC=C(c2ccc(Nc3nc4ccccc4o3)cc2)CC1
InChIInChI=1S/C28H27ClN4O5/c29-23-15-22(37-17-21(35)16-34)9-10-24(23)32-28(36)33-13-11-19(12-14-33)18-5-7-20(8-6-18)30-27-31-25-3-1-2-4-26(25)38-27/h1-11,15,21,34-35H,12-14,16-17H2,(H,30,31)(H,32,36)
InChIKeyAXTXYRDWMGDLDL-UHFFFAOYSA-N
XLogP5.28
TPSA120.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.00
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-6-[(2-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 91615455
methyl 4-[4-(1,3-benzoxazol-2-ylamino)phenoxy]butanoate
CID 133302692
3-(3,4-dichlorophenoxy)propane-1,2-diol
CID 78931944
(2R)-3-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol
CID 122413458
N-(2,3-dihydro-1H-inden-5-yl)-2-[4-[(2R)-2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide
CID 69221795
2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetic acid
CID 58984866
N-(1,3-benzoxazol-2-yl)-4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carboxamide
CID 46234314
4-(1,3-benzoxazol-2-ylmethyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 52999881
N-(3,5-dichlorophenyl)-1,3-benzoxazol-2-amine
CID 53419153
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2-chloro-4-methylphenyl)acetamide
CID 55354137
[2-(4-ethoxyanilino)-3-pyridinyl]-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 112803698
4-(4-hydroxyphenyl)-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 71884392

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzoxazol-2-ylamino)phenyl]-N-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 4-[4-(1,3-benzoxazol-2-ylamino)phenyl]-N-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 16730325) is 4-[4-(1,3-benzoxazol-2-ylamino)phenyl]-N-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 4-[4-(1,3-benzoxazol-2-ylamino)phenyl]-N-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-[4-(1,3-benzoxazol-2-ylamino)phenyl]-N-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide is O=C(Nc1ccc(OCC(O)CO)cc1Cl)N1CC=C(c2ccc(Nc3nc4ccccc4o3)cc2)CC1.
What is the InChIKey of 4-[4-(1,3-benzoxazol-2-ylamino)phenyl]-N-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is AXTXYRDWMGDLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O5/c29-23-15-22(37-17-21(35)16-34)9-10-24(23)32-28(36)33-13-11-19(12-14-33)18-5-7-20(8-6-18)30-27-31-25-3-1-2-4-26(25)38-27/h1-11,15,21,34-35H,12-14,16-17H2,(H,30,31)(H,32,36).
What are the key properties of 4-[4-(1,3-benzoxazol-2-ylamino)phenyl]-N-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
4-[4-(1,3-benzoxazol-2-ylamino)phenyl]-N-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 535.00 g/mol, XLogP of 5.28, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzoxazol-2-ylamino)phenyl]-N-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 16730325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).