1-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea

C17H21N5O3 — CID 94194557

IUPAC1-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea
SMILESC[C@H](NC(=O)NCCCn1cccn1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H21N5O3/c1-12(13-4-5-15-14(10-13)21-16(23)11-25-15)20-17(24)18-6-2-8-22-9-3-7-19-22/h3-5,7,9-10,12H,2,6,8,11H2,1H3,(H,21,23)(H2,18,20,24)/t12-/m0/s1
InChIKeyKTNUNMXBNUPLSL-LBPRGKRZSA-N
MW343.39 g/mol
LogP1.66
Rot. Bonds6

About 1-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea

1-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea (PubChem CID 94194557) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea
PubChem CID94194557
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name1-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea
SMILESC[C@H](NC(=O)NCCCn1cccn1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H21N5O3/c1-12(13-4-5-15-14(10-13)21-16(23)11-25-15)20-17(24)18-6-2-8-22-9-3-7-19-22/h3-5,7,9-10,12H,2,6,8,11H2,1H3,(H,21,23)(H2,18,20,24)/t12-/m0/s1
InChIKeyKTNUNMXBNUPLSL-LBPRGKRZSA-N
XLogP1.66
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxypropyl)-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 94149101
1-[(1S)-1-(2-oxo-1,3-dihydroindol-5-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea
CID 95130541
1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea
CID 94029203
1-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(1H-pyrazol-5-ylmethyl)urea
CID 94120512
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea
CID 94168661
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea
CID 83110297
1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 94163839
3-(methanesulfonamido)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide
CID 71896961
1-[(3-methylthiophen-2-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 71894686
(2S)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94145915
5-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pentanamide
CID 103529812
6-[1-(2-imidazol-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 61323673

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea?
The IUPAC name of 1-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea (CID 94194557) is 1-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea.
What is the SMILES notation for 1-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea?
The canonical SMILES for 1-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea is C[C@H](NC(=O)NCCCn1cccn1)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 1-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea?
The InChIKey is KTNUNMXBNUPLSL-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-12(13-4-5-15-14(10-13)21-16(23)11-25-15)20-17(24)18-6-2-8-22-9-3-7-19-22/h3-5,7,9-10,12H,2,6,8,11H2,1H3,(H,21,23)(H2,18,20,24)/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea?
1-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea has a molecular weight of 343.39 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea is sourced from PubChem (CID 94194557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).