1-[6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-2-pyridinyl]-3-methylurea

C22H21N5O2 — CID 164915348

IUPAC1-[6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-2-pyridinyl]-3-methylurea
SMILESCNC(=O)Nc1cccc(C[C@H](N)c2ccccc2-c2noc3ccccc23)n1
InChIInChI=1S/C22H21N5O2/c1-24-22(28)26-20-12-6-7-14(25-20)13-18(23)15-8-2-3-9-16(15)21-17-10-4-5-11-19(17)29-27-21/h2-12,18H,13,23H2,1H3,(H2,24,25,26,28)/t18-/m0/s1
InChIKeyFOSVOWVJQHDXBF-SFHVURJKSA-N
MW387.44 g/mol
LogP3.88
Rot. Bonds5

About 1-[6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-2-pyridinyl]-3-methylurea

1-[6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-2-pyridinyl]-3-methylurea (PubChem CID 164915348) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-[6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-2-pyridinyl]-3-methylurea.

Molecular Properties

Compound Name1-[6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-2-pyridinyl]-3-methylurea
PubChem CID164915348
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name1-[6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-2-pyridinyl]-3-methylurea
SMILESCNC(=O)Nc1cccc(C[C@H](N)c2ccccc2-c2noc3ccccc23)n1
InChIInChI=1S/C22H21N5O2/c1-24-22(28)26-20-12-6-7-14(25-20)13-18(23)15-8-2-3-9-16(15)21-17-10-4-5-11-19(17)29-27-21/h2-12,18H,13,23H2,1H3,(H2,24,25,26,28)/t18-/m0/s1
InChIKeyFOSVOWVJQHDXBF-SFHVURJKSA-N
XLogP3.88
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-2-pyridinyl]carbamic acid
CID 174201473
6-[2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]pyridine-2-carbonitrile
CID 174202525
(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylethanamine
CID 164915454
[6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-2-pyridinyl]-morpholin-4-ylmethanone
CID 164915375
(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(5-fluoro-6-methylsulfonyl-2-pyridinyl)ethanamine
CID 164915501
6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-3-fluoropyridine-2-carbonitrile
CID 164915469
(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]ethanamine;hydrochloride
CID 164915652
[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-methoxy-2-pyridinyl)ethyl]carbamic acid
CID 174200276
[[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(methylcarbamoyl)-2-pyridinyl]ethyl]amino]-tert-butyl-oxidosulfanium
CID 174160797
[[1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-carboxy-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium
CID 174205024
6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-N,N,5-trimethylpyridine-2-carboxamide
CID 164915718
1-[2-(1,2-benzoxazol-3-yl)phenyl]-4-methylpent-3-en-1-amine
CID 18357509

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-2-pyridinyl]-3-methylurea?
The IUPAC name of 1-[6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-2-pyridinyl]-3-methylurea (CID 164915348) is 1-[6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-2-pyridinyl]-3-methylurea.
What is the SMILES notation for 1-[6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-2-pyridinyl]-3-methylurea?
The canonical SMILES for 1-[6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-2-pyridinyl]-3-methylurea is CNC(=O)Nc1cccc(C[C@H](N)c2ccccc2-c2noc3ccccc23)n1.
What is the InChIKey of 1-[6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-2-pyridinyl]-3-methylurea?
The InChIKey is FOSVOWVJQHDXBF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-24-22(28)26-20-12-6-7-14(25-20)13-18(23)15-8-2-3-9-16(15)21-17-10-4-5-11-19(17)29-27-21/h2-12,18H,13,23H2,1H3,(H2,24,25,26,28)/t18-/m0/s1.
What are the key properties of 1-[6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-2-pyridinyl]-3-methylurea?
1-[6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-2-pyridinyl]-3-methylurea has a molecular weight of 387.44 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2S)-2-amino-2-[2-(1,2-benzoxazol-3-yl)phenyl]ethyl]-2-pyridinyl]-3-methylurea is sourced from PubChem (CID 164915348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).