(3S)-1-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamoylamino]ethyl]piperidine-3-carboxamide

C18H25N5O4 — CID 125438522

IUPAC(3S)-1-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamoylamino]ethyl]piperidine-3-carboxamide
SMILESCN1C(=O)COc2cc(NC(=O)NCCN3CCC[C@H](C(N)=O)C3)ccc21
InChIInChI=1S/C18H25N5O4/c1-22-14-5-4-13(9-15(14)27-11-16(22)24)21-18(26)20-6-8-23-7-2-3-12(10-23)17(19)25/h4-5,9,12H,2-3,6-8,10-11H2,1H3,(H2,19,25)(H2,20,21,26)/t12-/m0/s1
InChIKeyUFUYEQCVGIGVAX-LBPRGKRZSA-N
MW375.43 g/mol
LogP0.36
Rot. Bonds5

About (3S)-1-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamoylamino]ethyl]piperidine-3-carboxamide

(3S)-1-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamoylamino]ethyl]piperidine-3-carboxamide (PubChem CID 125438522) has the molecular formula C18H25N5O4 and a molecular weight of 375.43 g/mol. Its IUPAC name is (3S)-1-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamoylamino]ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamoylamino]ethyl]piperidine-3-carboxamide
PubChem CID125438522
Molecular FormulaC18H25N5O4
Molecular Weight375.43 g/mol
Exact Mass375.19
IUPAC Name(3S)-1-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamoylamino]ethyl]piperidine-3-carboxamide
SMILESCN1C(=O)COc2cc(NC(=O)NCCN3CCC[C@H](C(N)=O)C3)ccc21
InChIInChI=1S/C18H25N5O4/c1-22-14-5-4-13(9-15(14)27-11-16(22)24)21-18(26)20-6-8-23-7-2-3-12(10-23)17(19)25/h4-5,9,12H,2-3,6-8,10-11H2,1H3,(H2,19,25)(H2,20,21,26)/t12-/m0/s1
InChIKeyUFUYEQCVGIGVAX-LBPRGKRZSA-N
XLogP0.36
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamoylamino]ethyl]piperidine-3-carboxamide with MolForge

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Related Compounds

(3S)-1-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)carbamoylamino]ethyl]piperidine-3-carboxamide
CID 97438336
1-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea
CID 125161646
(3S)-1-[3-[(4-carbamoyl-3-chlorophenyl)carbamoylamino]propyl]piperidine-3-carboxamide
CID 97445320
ethyl 4-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamoylamino]piperidine-1-carboxylate
CID 72888952
(3R)-1-[2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoylamino]ethyl]piperidine-3-carboxamide
CID 125166749
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea
CID 125439982
1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)urea
CID 118765117
1-[3-[(5-fluoro-3-pyridinyl)carbamoylamino]propyl]piperidine-3-carboxamide
CID 118767012
1-[2-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]ethylcarbamoylamino]phenyl]-3-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]urea
CID 51961645
1-[2-methyl-5-[2-[(3R)-3-methylpiperidin-1-yl]ethylcarbamoylamino]phenyl]-3-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]urea
CID 99845473
1-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ylethyl)urea
CID 6470232
1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea
CID 166231822

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamoylamino]ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamoylamino]ethyl]piperidine-3-carboxamide (CID 125438522) is (3S)-1-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamoylamino]ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamoylamino]ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamoylamino]ethyl]piperidine-3-carboxamide is CN1C(=O)COc2cc(NC(=O)NCCN3CCC[C@H](C(N)=O)C3)ccc21.
What is the InChIKey of (3S)-1-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamoylamino]ethyl]piperidine-3-carboxamide?
The InChIKey is UFUYEQCVGIGVAX-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H25N5O4/c1-22-14-5-4-13(9-15(14)27-11-16(22)24)21-18(26)20-6-8-23-7-2-3-12(10-23)17(19)25/h4-5,9,12H,2-3,6-8,10-11H2,1H3,(H2,19,25)(H2,20,21,26)/t12-/m0/s1.
What are the key properties of (3S)-1-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamoylamino]ethyl]piperidine-3-carboxamide?
(3S)-1-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamoylamino]ethyl]piperidine-3-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamoylamino]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 125438522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).