N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide

C24H25ClN6O3 — CID 41328192

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
SMILESO=C(CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C24H25ClN6O3/c25-17-8-9-19(31-16-26-15-27-31)18(12-17)28-23(32)14-30-13-22(24(33)29-10-4-1-5-11-29)34-21-7-3-2-6-20(21)30/h2-3,6-9,12,15-16,22H,1,4-5,10-11,13-14H2,(H,28,32)/t22-/m1/s1
InChIKeyFJYUKQFBXSTUDD-JOCHJYFZSA-N
MW480.96 g/mol
LogP3.14
Rot. Bonds5

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide (PubChem CID 41328192) has the molecular formula C24H25ClN6O3 and a molecular weight of 480.96 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
PubChem CID41328192
Molecular FormulaC24H25ClN6O3
Molecular Weight480.96 g/mol
Exact Mass480.17
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
SMILESO=C(CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C24H25ClN6O3/c25-17-8-9-19(31-16-26-15-27-31)18(12-17)28-23(32)14-30-13-22(24(33)29-10-4-1-5-11-29)34-21-7-3-2-6-20(21)30/h2-3,6-9,12,15-16,22H,1,4-5,10-11,13-14H2,(H,28,32)/t22-/m1/s1
InChIKeyFJYUKQFBXSTUDD-JOCHJYFZSA-N
XLogP3.14
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.96
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 26668548
N-(2,3-dichlorophenyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25360457
N-(5-chloro-2-fluorophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25343749
N-naphthalen-1-yl-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 41189289
N-[3-(hydroxyamino)phenyl]-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 144994892
N-(2-chloro-4,6-dimethylphenyl)-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25392602
N-(2,5-dimethoxyphenyl)-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25359216
N-[3-(methylamino)phenyl]-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 144994929
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583209
2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 46615381
N-(2,6-diethylphenyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 26668563
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 78828711

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide (CID 41328192) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide is O=C(CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is FJYUKQFBXSTUDD-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H25ClN6O3/c25-17-8-9-19(31-16-26-15-27-31)18(12-17)28-23(32)14-30-13-22(24(33)29-10-4-1-5-11-29)34-21-7-3-2-6-20(21)30/h2-3,6-9,12,15-16,22H,1,4-5,10-11,13-14H2,(H,28,32)/t22-/m1/s1.
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 480.96 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 41328192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).