N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-4-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride

C21H23ClN4O2 — CID 171709577

IUPACN-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-4-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride
SMILESCl.O=C(NCc1cc(-c2cccnc2)no1)c1ccc(CC2CCNC2)cc1
InChIInChI=1S/C21H22N4O2.ClH/c26-21(17-5-3-15(4-6-17)10-16-7-9-23-12-16)24-14-19-11-20(25-27-19)18-2-1-8-22-13-18;/h1-6,8,11,13,16,23H,7,9-10,12,14H2,(H,24,26);1H
InChIKeyXTMDPXMDWXPNBN-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.24
Rot. Bonds6

About N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-4-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride

N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-4-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride (PubChem CID 171709577) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-4-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-4-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride
PubChem CID171709577
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC NameN-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-4-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride
SMILESCl.O=C(NCc1cc(-c2cccnc2)no1)c1ccc(CC2CCNC2)cc1
InChIInChI=1S/C21H22N4O2.ClH/c26-21(17-5-3-15(4-6-17)10-16-7-9-23-12-16)24-14-19-11-20(25-27-19)18-2-1-8-22-13-18;/h1-6,8,11,13,16,23H,7,9-10,12,14H2,(H,24,26);1H
InChIKeyXTMDPXMDWXPNBN-UHFFFAOYSA-N
XLogP3.24
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2-[(3R)-pyrrolidin-3-yl]acetamide
CID 125173596
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CID 120836941
N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-5-(pyrrolidin-3-ylmethyl)pyridine-3-carboxamide;hydrochloride
CID 171709566
N-[2-(1H-imidazol-2-yl)ethyl]-4-(pyrrolidin-3-ylmethyl)benzamide;dihydrochloride
CID 171325623
6,6-dimethyl-5-oxo-N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]thiomorpholine-3-carboxamide
CID 118780109
2,6-dimethyl-N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]quinoline-3-carboxamide
CID 46987595
N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide
CID 70722632
2-(3-pyridin-3-yl-1,2-oxazol-5-yl)acetic acid
CID 82282715
2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]acetamide
CID 91777300
5-phenyl-N-(2-pyrrolidin-3-ylethyl)pyridine-3-carboxamide;dihydrochloride
CID 119535829
5-(chloromethyl)-3-pyridin-3-yl-1,2-oxazole;hydrochloride
CID 53398877
1-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 46949495

Frequently Asked Questions

What is the IUPAC name of N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-4-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride?
The IUPAC name of N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-4-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride (CID 171709577) is N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-4-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride.
What is the SMILES notation for N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-4-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride?
The canonical SMILES for N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-4-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride is Cl.O=C(NCc1cc(-c2cccnc2)no1)c1ccc(CC2CCNC2)cc1.
What is the InChIKey of N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-4-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride?
The InChIKey is XTMDPXMDWXPNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2.ClH/c26-21(17-5-3-15(4-6-17)10-16-7-9-23-12-16)24-14-19-11-20(25-27-19)18-2-1-8-22-13-18;/h1-6,8,11,13,16,23H,7,9-10,12,14H2,(H,24,26);1H.
What are the key properties of N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-4-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride?
N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-4-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride has a molecular weight of 398.89 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]-4-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride is sourced from PubChem (CID 171709577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).