6-chloro-3-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-1,3-benzoxazol-2-one

C20H21ClN4O3 — CID 9226774

IUPAC6-chloro-3-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-1,3-benzoxazol-2-one
SMILESO=C(CCn1c(=O)oc2cc(Cl)ccc21)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C20H21ClN4O3/c21-16-1-2-17-18(13-16)28-20(27)25(17)8-5-19(26)24-11-9-23(10-12-24)14-15-3-6-22-7-4-15/h1-4,6-7,13H,5,8-12,14H2
InChIKeySEOGEMSEAYIBPW-UHFFFAOYSA-N
MW400.87 g/mol
LogP2.38
Rot. Bonds5

About 6-chloro-3-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-1,3-benzoxazol-2-one

6-chloro-3-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-1,3-benzoxazol-2-one (PubChem CID 9226774) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is 6-chloro-3-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-chloro-3-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-1,3-benzoxazol-2-one
PubChem CID9226774
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name6-chloro-3-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-1,3-benzoxazol-2-one
SMILESO=C(CCn1c(=O)oc2cc(Cl)ccc21)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C20H21ClN4O3/c21-16-1-2-17-18(13-16)28-20(27)25(17)8-5-19(26)24-11-9-23(10-12-24)14-15-3-6-22-7-4-15/h1-4,6-7,13H,5,8-12,14H2
InChIKeySEOGEMSEAYIBPW-UHFFFAOYSA-N
XLogP2.38
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-chloro-3-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

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
6-chloro-3-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 41075219
(2S)-4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1-propan-2-ylpiperazine-2-carboxamide
CID 124944223
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
CID 17479328
ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 121014059
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 9143727
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 17400266
3-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 55724319
6-chloro-3-[3-[(3S,4S)-4-hydroxy-4-methyl-3-phenoxypiperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 110154997
6-chloro-3-[3-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 94106733

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-chloro-3-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-1,3-benzoxazol-2-one (CID 9226774) is 6-chloro-3-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-chloro-3-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-chloro-3-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-1,3-benzoxazol-2-one is O=C(CCn1c(=O)oc2cc(Cl)ccc21)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of 6-chloro-3-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-1,3-benzoxazol-2-one?
The InChIKey is SEOGEMSEAYIBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c21-16-1-2-17-18(13-16)28-20(27)25(17)8-5-19(26)24-11-9-23(10-12-24)14-15-3-6-22-7-4-15/h1-4,6-7,13H,5,8-12,14H2.
What are the key properties of 6-chloro-3-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-1,3-benzoxazol-2-one?
6-chloro-3-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-1,3-benzoxazol-2-one has a molecular weight of 400.87 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 9226774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).