(2S)-4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1-propan-2-ylpiperazine-2-carboxamide

C18H23ClN4O4 — CID 124944223

IUPAC(2S)-4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1-propan-2-ylpiperazine-2-carboxamide
SMILESCC(C)N1CCN(C(=O)CCn2c(=O)oc3cc(Cl)ccc32)C[C@H]1C(N)=O
InChIInChI=1S/C18H23ClN4O4/c1-11(2)22-8-7-21(10-14(22)17(20)25)16(24)5-6-23-13-4-3-12(19)9-15(13)27-18(23)26/h3-4,9,11,14H,5-8,10H2,1-2H3,(H2,20,25)/t14-/m0/s1
InChIKeyBIFQECLXXWVUSD-AWEZNQCLSA-N
MW394.86 g/mol
LogP1.04
Rot. Bonds5

About (2S)-4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1-propan-2-ylpiperazine-2-carboxamide

(2S)-4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1-propan-2-ylpiperazine-2-carboxamide (PubChem CID 124944223) has the molecular formula C18H23ClN4O4 and a molecular weight of 394.86 g/mol. Its IUPAC name is (2S)-4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1-propan-2-ylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1-propan-2-ylpiperazine-2-carboxamide
PubChem CID124944223
Molecular FormulaC18H23ClN4O4
Molecular Weight394.86 g/mol
Exact Mass394.14
IUPAC Name(2S)-4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1-propan-2-ylpiperazine-2-carboxamide
SMILESCC(C)N1CCN(C(=O)CCn2c(=O)oc3cc(Cl)ccc32)C[C@H]1C(N)=O
InChIInChI=1S/C18H23ClN4O4/c1-11(2)22-8-7-21(10-14(22)17(20)25)16(24)5-6-23-13-4-3-12(19)9-15(13)27-18(23)26/h3-4,9,11,14H,5-8,10H2,1-2H3,(H2,20,25)/t14-/m0/s1
InChIKeyBIFQECLXXWVUSD-AWEZNQCLSA-N
XLogP1.04
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1-propan-2-ylpiperazine-2-carboxamide with MolForge

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Related Compounds

6-chloro-3-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 41075219
6-chloro-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3-benzoxazol-2-one
CID 27670432
3-[3-(azepan-1-yl)-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one
CID 9036821
6-chloro-3-(3-oxo-3-thiomorpholin-4-ylpropyl)-1,3-benzoxazol-2-one
CID 56813513
(2R)-1-methyl-4-[3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoyl]piperazine-2-carboxamide
CID 125023614
6-chloro-3-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 9226774
ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 121014059
6-chloro-3-[3-[(3S,4S)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 110154997
(2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-N-ethylpropanamide
CID 9470712
6-chloro-3-[3-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 8950079
methyl (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-hydroxypropanoate
CID 9278128
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 9033009

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1-propan-2-ylpiperazine-2-carboxamide?
The IUPAC name of (2S)-4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1-propan-2-ylpiperazine-2-carboxamide (CID 124944223) is (2S)-4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1-propan-2-ylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1-propan-2-ylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1-propan-2-ylpiperazine-2-carboxamide is CC(C)N1CCN(C(=O)CCn2c(=O)oc3cc(Cl)ccc32)C[C@H]1C(N)=O.
What is the InChIKey of (2S)-4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1-propan-2-ylpiperazine-2-carboxamide?
The InChIKey is BIFQECLXXWVUSD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23ClN4O4/c1-11(2)22-8-7-21(10-14(22)17(20)25)16(24)5-6-23-13-4-3-12(19)9-15(13)27-18(23)26/h3-4,9,11,14H,5-8,10H2,1-2H3,(H2,20,25)/t14-/m0/s1.
What are the key properties of (2S)-4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1-propan-2-ylpiperazine-2-carboxamide?
(2S)-4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1-propan-2-ylpiperazine-2-carboxamide has a molecular weight of 394.86 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1-propan-2-ylpiperazine-2-carboxamide is sourced from PubChem (CID 124944223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).