1-[(5-amino-1H-indol-2-yl)methyl]-3-[(3R)-1-[2-(1,3-oxazol-4-yl)acetyl]piperidin-3-yl]urea

C20H24N6O3 — CID 174361485

IUPAC1-[(5-amino-1H-indol-2-yl)methyl]-3-[(3R)-1-[2-(1,3-oxazol-4-yl)acetyl]piperidin-3-yl]urea
SMILESNc1ccc2[nH]c(CNC(=O)N[C@@H]3CCCN(C(=O)Cc4cocn4)C3)cc2c1
InChIInChI=1S/C20H24N6O3/c21-14-3-4-18-13(6-14)7-16(24-18)9-22-20(28)25-15-2-1-5-26(10-15)19(27)8-17-11-29-12-23-17/h3-4,6-7,11-12,15,24H,1-2,5,8-10,21H2,(H2,22,25,28)/t15-/m1/s1
InChIKeyYGJBSGRKMAEKCK-OAHLLOKOSA-N
MW396.45 g/mol
LogP1.77
Rot. Bonds5

About 1-[(5-amino-1H-indol-2-yl)methyl]-3-[(3R)-1-[2-(1,3-oxazol-4-yl)acetyl]piperidin-3-yl]urea

1-[(5-amino-1H-indol-2-yl)methyl]-3-[(3R)-1-[2-(1,3-oxazol-4-yl)acetyl]piperidin-3-yl]urea (PubChem CID 174361485) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-[(5-amino-1H-indol-2-yl)methyl]-3-[(3R)-1-[2-(1,3-oxazol-4-yl)acetyl]piperidin-3-yl]urea.

Molecular Properties

Compound Name1-[(5-amino-1H-indol-2-yl)methyl]-3-[(3R)-1-[2-(1,3-oxazol-4-yl)acetyl]piperidin-3-yl]urea
PubChem CID174361485
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name1-[(5-amino-1H-indol-2-yl)methyl]-3-[(3R)-1-[2-(1,3-oxazol-4-yl)acetyl]piperidin-3-yl]urea
SMILESNc1ccc2[nH]c(CNC(=O)N[C@@H]3CCCN(C(=O)Cc4cocn4)C3)cc2c1
InChIInChI=1S/C20H24N6O3/c21-14-3-4-18-13(6-14)7-16(24-18)9-22-20(28)25-15-2-1-5-26(10-15)19(27)8-17-11-29-12-23-17/h3-4,6-7,11-12,15,24H,1-2,5,8-10,21H2,(H2,22,25,28)/t15-/m1/s1
InChIKeyYGJBSGRKMAEKCK-OAHLLOKOSA-N
XLogP1.77
TPSA129.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3R)-3-[(5-chloro-1H-indol-2-yl)methylcarbamoylamino]piperidin-1-yl]-4-oxobutanamide
CID 174357397
1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(4-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]urea
CID 174358985
1-[(5-chloro-1H-indol-2-yl)methyl]-3-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea
CID 174357589
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(2-pyridin-2-ylacetyl)piperidin-3-yl]urea
CID 171644480
1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-(1-piperidin-2-ylethenyl)piperidin-3-yl]ethene-1,1-diamine
CID 171644608
1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-(cyclobutylamino)ethenyl]piperidin-3-yl]ethene-1,1-diamine
CID 171644016
1-[(2-oxo-1H-quinolin-3-yl)methyl]-3-[(3R)-1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]urea
CID 167928804
1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-[1-(trifluoromethyl)cyclopropyl]ethenyl]piperidin-3-yl]ethene-1,1-diamine
CID 171644406
1-N'-(1-but-1-en-2-ylpiperidin-3-yl)-1-N-[(5-chloro-1H-indol-2-yl)methyl]ethene-1,1-diamine
CID 171644323
1-N-[[5-(aminomethyl)-1H-indol-2-yl]methyl]-1-N'-(1-ethenylpiperidin-3-yl)ethene-1,1-diamine;methanamine
CID 171644507
N-amino-N'-[1-[3-[1-[(5-methyl-1H-indol-2-yl)methylamino]ethenylamino]piperidin-1-yl]ethenyl]methanimidamide
CID 171644166
1-N'-[2-[3-[1-[(5-chloro-1H-indol-2-yl)methylamino]ethenylamino]piperidin-1-yl]prop-2-enyl]-1-N-methylethene-1,1-diamine
CID 171643942

Frequently Asked Questions

What is the IUPAC name of 1-[(5-amino-1H-indol-2-yl)methyl]-3-[(3R)-1-[2-(1,3-oxazol-4-yl)acetyl]piperidin-3-yl]urea?
The IUPAC name of 1-[(5-amino-1H-indol-2-yl)methyl]-3-[(3R)-1-[2-(1,3-oxazol-4-yl)acetyl]piperidin-3-yl]urea (CID 174361485) is 1-[(5-amino-1H-indol-2-yl)methyl]-3-[(3R)-1-[2-(1,3-oxazol-4-yl)acetyl]piperidin-3-yl]urea.
What is the SMILES notation for 1-[(5-amino-1H-indol-2-yl)methyl]-3-[(3R)-1-[2-(1,3-oxazol-4-yl)acetyl]piperidin-3-yl]urea?
The canonical SMILES for 1-[(5-amino-1H-indol-2-yl)methyl]-3-[(3R)-1-[2-(1,3-oxazol-4-yl)acetyl]piperidin-3-yl]urea is Nc1ccc2[nH]c(CNC(=O)N[C@@H]3CCCN(C(=O)Cc4cocn4)C3)cc2c1.
What is the InChIKey of 1-[(5-amino-1H-indol-2-yl)methyl]-3-[(3R)-1-[2-(1,3-oxazol-4-yl)acetyl]piperidin-3-yl]urea?
The InChIKey is YGJBSGRKMAEKCK-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H24N6O3/c21-14-3-4-18-13(6-14)7-16(24-18)9-22-20(28)25-15-2-1-5-26(10-15)19(27)8-17-11-29-12-23-17/h3-4,6-7,11-12,15,24H,1-2,5,8-10,21H2,(H2,22,25,28)/t15-/m1/s1.
What are the key properties of 1-[(5-amino-1H-indol-2-yl)methyl]-3-[(3R)-1-[2-(1,3-oxazol-4-yl)acetyl]piperidin-3-yl]urea?
1-[(5-amino-1H-indol-2-yl)methyl]-3-[(3R)-1-[2-(1,3-oxazol-4-yl)acetyl]piperidin-3-yl]urea has a molecular weight of 396.45 g/mol, XLogP of 1.77, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-amino-1H-indol-2-yl)methyl]-3-[(3R)-1-[2-(1,3-oxazol-4-yl)acetyl]piperidin-3-yl]urea is sourced from PubChem (CID 174361485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).