N-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide

C18H24N4O4 — CID 118946406

IUPACN-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide
SMILESCC(NC(=O)c1ccc2[nH]c(=O)oc2c1)C1CCN(C(=O)[C@H](C)N)CC1
InChIInChI=1S/C18H24N4O4/c1-10(19)17(24)22-7-5-12(6-8-22)11(2)20-16(23)13-3-4-14-15(9-13)26-18(25)21-14/h3-4,9-12H,5-8,19H2,1-2H3,(H,20,23)(H,21,25)/t10-,11?/m0/s1
InChIKeyHUIGBYWECUZYHU-VUWPPUDQSA-N
MW360.41 g/mol
LogP0.83
Rot. Bonds4

About N-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide

N-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide (PubChem CID 118946406) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is N-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide
PubChem CID118946406
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC NameN-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide
SMILESCC(NC(=O)c1ccc2[nH]c(=O)oc2c1)C1CCN(C(=O)[C@H](C)N)CC1
InChIInChI=1S/C18H24N4O4/c1-10(19)17(24)22-7-5-12(6-8-22)11(2)20-16(23)13-3-4-14-15(9-13)26-18(25)21-14/h3-4,9-12H,5-8,19H2,1-2H3,(H,20,23)(H,21,25)/t10-,11?/m0/s1
InChIKeyHUIGBYWECUZYHU-VUWPPUDQSA-N
XLogP0.83
TPSA121.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide (CID 118946406) is N-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide is CC(NC(=O)c1ccc2[nH]c(=O)oc2c1)C1CCN(C(=O)[C@H](C)N)CC1.
What is the InChIKey of N-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide?
The InChIKey is HUIGBYWECUZYHU-VUWPPUDQSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-10(19)17(24)22-7-5-12(6-8-22)11(2)20-16(23)13-3-4-14-15(9-13)26-18(25)21-14/h3-4,9-12H,5-8,19H2,1-2H3,(H,20,23)(H,21,25)/t10-,11?/m0/s1.
What are the key properties of N-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide?
N-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide has a molecular weight of 360.41 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 118946406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).