2-(aminomethyl)-N-[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]phenyl]-1,3-oxazole-4-carboxamide

C17H21ClN4O2 — CID 164631453

IUPAC2-(aminomethyl)-N-[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
SMILESC[C@H]1CCCN(c2ccc(Cl)cc2NC(=O)c2coc(CN)n2)C1
InChIInChI=1S/C17H21ClN4O2/c1-11-3-2-6-22(9-11)15-5-4-12(18)7-13(15)21-17(23)14-10-24-16(8-19)20-14/h4-5,7,10-11H,2-3,6,8-9,19H2,1H3,(H,21,23)/t11-/m0/s1
InChIKeyGGJLCDRCLARKSG-NSHDSACASA-N
MW348.83 g/mol
LogP3.28
Rot. Bonds4

About 2-(aminomethyl)-N-[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]phenyl]-1,3-oxazole-4-carboxamide

2-(aminomethyl)-N-[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 164631453) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
PubChem CID164631453
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name2-(aminomethyl)-N-[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
SMILESC[C@H]1CCCN(c2ccc(Cl)cc2NC(=O)c2coc(CN)n2)C1
InChIInChI=1S/C17H21ClN4O2/c1-11-3-2-6-22(9-11)15-5-4-12(18)7-13(15)21-17(23)14-10-24-16(8-19)20-14/h4-5,7,10-11H,2-3,6,8-9,19H2,1H3,(H,21,23)/t11-/m0/s1
InChIKeyGGJLCDRCLARKSG-NSHDSACASA-N
XLogP3.28
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]phenyl]-1,3-oxazole-4-carboxamide (CID 164631453) is 2-(aminomethyl)-N-[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]phenyl]-1,3-oxazole-4-carboxamide is C[C@H]1CCCN(c2ccc(Cl)cc2NC(=O)c2coc(CN)n2)C1.
What is the InChIKey of 2-(aminomethyl)-N-[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is GGJLCDRCLARKSG-NSHDSACASA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-11-3-2-6-22(9-11)15-5-4-12(18)7-13(15)21-17(23)14-10-24-16(8-19)20-14/h4-5,7,10-11H,2-3,6,8-9,19H2,1H3,(H,21,23)/t11-/m0/s1.
What are the key properties of 2-(aminomethyl)-N-[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?
2-(aminomethyl)-N-[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 348.83 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[5-chloro-2-[(3S)-3-methylpiperidin-1-yl]phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 164631453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).