N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide

C27H32N4O7 — CID 92986210

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(OC[C@@H](O)CN2CCN(Cc3nc(C(=O)NCc4ccc5c(c4)OCO5)co3)CC2)cc1
InChIInChI=1S/C27H32N4O7/c1-34-21-3-5-22(6-4-21)35-16-20(32)14-30-8-10-31(11-9-30)15-26-29-23(17-36-26)27(33)28-13-19-2-7-24-25(12-19)38-18-37-24/h2-7,12,17,20,32H,8-11,13-16,18H2,1H3,(H,28,33)/t20-/m0/s1
InChIKeyDBXDVYZBNJMNPA-FQEVSTJZSA-N
MW524.57 g/mol
LogP1.90
Rot. Bonds11

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 92986210) has the molecular formula C27H32N4O7 and a molecular weight of 524.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID92986210
Molecular FormulaC27H32N4O7
Molecular Weight524.57 g/mol
Exact Mass524.23
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(OC[C@@H](O)CN2CCN(Cc3nc(C(=O)NCc4ccc5c(c4)OCO5)co3)CC2)cc1
InChIInChI=1S/C27H32N4O7/c1-34-21-3-5-22(6-4-21)35-16-20(32)14-30-8-10-31(11-9-30)15-26-29-23(17-36-26)27(33)28-13-19-2-7-24-25(12-19)38-18-37-24/h2-7,12,17,20,32H,8-11,13-16,18H2,1H3,(H,28,33)/t20-/m0/s1
InChIKeyDBXDVYZBNJMNPA-FQEVSTJZSA-N
XLogP1.90
TPSA118.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-hydroxybutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051215
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-hydroxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051217
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986221
N-(furan-2-ylmethyl)-2-[[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 42855781
N-benzyl-2-[[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986094
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(2,5-dimethoxyphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxamide
CID 46002487
1-[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 7473121
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yloxy)propan-2-ol
CID 2884916
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol
CID 2370092
2-[[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 92986125
[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 30731710
N-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051294

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide (CID 92986210) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide is COc1ccc(OC[C@@H](O)CN2CCN(Cc3nc(C(=O)NCc4ccc5c(c4)OCO5)co3)CC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is DBXDVYZBNJMNPA-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H32N4O7/c1-34-21-3-5-22(6-4-21)35-16-20(32)14-30-8-10-31(11-9-30)15-26-29-23(17-36-26)27(33)28-13-19-2-7-24-25(12-19)38-18-37-24/h2-7,12,17,20,32H,8-11,13-16,18H2,1H3,(H,28,33)/t20-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 524.57 g/mol, XLogP of 1.90, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 92986210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).