4-[2-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]tetrazol-5-yl]benzamide

C20H21N5O4 — CID 30661571

IUPAC4-[2-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]tetrazol-5-yl]benzamide
SMILESCCC(=O)c1ccc(OC[C@@H](O)Cn2nnc(-c3ccc(C(N)=O)cc3)n2)cc1
InChIInChI=1S/C20H21N5O4/c1-2-18(27)13-7-9-17(10-8-13)29-12-16(26)11-25-23-20(22-24-25)15-5-3-14(4-6-15)19(21)28/h3-10,16,26H,2,11-12H2,1H3,(H2,21,28)/t16-/m0/s1
InChIKeyXMQIXOVHYCNEON-INIZCTEOSA-N
MW395.42 g/mol
LogP1.47
Rot. Bonds9

About 4-[2-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]tetrazol-5-yl]benzamide

4-[2-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]tetrazol-5-yl]benzamide (PubChem CID 30661571) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 4-[2-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]tetrazol-5-yl]benzamide.

Molecular Properties

Compound Name4-[2-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]tetrazol-5-yl]benzamide
PubChem CID30661571
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name4-[2-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]tetrazol-5-yl]benzamide
SMILESCCC(=O)c1ccc(OC[C@@H](O)Cn2nnc(-c3ccc(C(N)=O)cc3)n2)cc1
InChIInChI=1S/C20H21N5O4/c1-2-18(27)13-7-9-17(10-8-13)29-12-16(26)11-25-23-20(22-24-25)15-5-3-14(4-6-15)19(21)28/h3-10,16,26H,2,11-12H2,1H3,(H2,21,28)/t16-/m0/s1
InChIKeyXMQIXOVHYCNEON-INIZCTEOSA-N
XLogP1.47
TPSA133.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-1-(4-phenylphenoxy)-3-(5-phenyltetrazol-2-yl)propan-2-ol
CID 30136047
4-[2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]tetrazol-5-yl]benzamide
CID 56684959
(2S)-1-(4-chlorophenoxy)-3-[5-(4-methylphenyl)tetrazol-2-yl]propan-2-ol
CID 32768070
1-(4-methoxyphenoxy)-3-(5-phenyltetrazol-2-yl)propan-2-ol
CID 51094188
(2R)-1-(4-methoxyphenoxy)-3-(5-phenyltetrazol-2-yl)propan-2-ol
CID 94817374
4-[2-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]tetrazol-5-yl]benzamide
CID 42942047
4-[(2R)-3-(5-ethyltetrazol-2-yl)-2-hydroxypropoxy]benzoic acid
CID 156622018
4-[2-hydroxy-3-(5-methyltetrazol-2-yl)propoxy]benzoic acid
CID 139351628
(2R)-1-(4-fluorophenoxy)-3-(5-phenyltetrazol-2-yl)propan-2-ol
CID 94797788
4-[2-hydroxy-3-(5-phenyltetrazol-2-yl)propoxy]benzonitrile
CID 51309608
4-[2-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]tetrazol-5-yl]benzamide
CID 24654123
4-[2-[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]tetrazol-5-yl]benzamide
CID 30749496

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]tetrazol-5-yl]benzamide?
The IUPAC name of 4-[2-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]tetrazol-5-yl]benzamide (CID 30661571) is 4-[2-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]tetrazol-5-yl]benzamide.
What is the SMILES notation for 4-[2-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]tetrazol-5-yl]benzamide?
The canonical SMILES for 4-[2-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]tetrazol-5-yl]benzamide is CCC(=O)c1ccc(OC[C@@H](O)Cn2nnc(-c3ccc(C(N)=O)cc3)n2)cc1.
What is the InChIKey of 4-[2-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]tetrazol-5-yl]benzamide?
The InChIKey is XMQIXOVHYCNEON-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-2-18(27)13-7-9-17(10-8-13)29-12-16(26)11-25-23-20(22-24-25)15-5-3-14(4-6-15)19(21)28/h3-10,16,26H,2,11-12H2,1H3,(H2,21,28)/t16-/m0/s1.
What are the key properties of 4-[2-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]tetrazol-5-yl]benzamide?
4-[2-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]tetrazol-5-yl]benzamide has a molecular weight of 395.42 g/mol, XLogP of 1.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]tetrazol-5-yl]benzamide is sourced from PubChem (CID 30661571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).