1-[(3R)-1-(1,3-benzoxazole-5-carbonyl)piperidin-3-yl]-3-[(5-chloro-1H-indol-2-yl)methyl]-1-methylurea

C24H24ClN5O3 — CID 171644628

IUPAC1-[(3R)-1-(1,3-benzoxazole-5-carbonyl)piperidin-3-yl]-3-[(5-chloro-1H-indol-2-yl)methyl]-1-methylurea
SMILESCN(C(=O)NCc1cc2cc(Cl)ccc2[nH]1)[C@@H]1CCCN(C(=O)c2ccc3ocnc3c2)C1
InChIInChI=1S/C24H24ClN5O3/c1-29(24(32)26-12-18-10-16-9-17(25)5-6-20(16)28-18)19-3-2-8-30(13-19)23(31)15-4-7-22-21(11-15)27-14-33-22/h4-7,9-11,14,19,28H,2-3,8,12-13H2,1H3,(H,26,32)/t19-/m1/s1
InChIKeyMVRCXKWKHDNTQB-LJQANCHMSA-N
MW465.94 g/mol
LogP4.41
Rot. Bonds4

About 1-[(3R)-1-(1,3-benzoxazole-5-carbonyl)piperidin-3-yl]-3-[(5-chloro-1H-indol-2-yl)methyl]-1-methylurea

1-[(3R)-1-(1,3-benzoxazole-5-carbonyl)piperidin-3-yl]-3-[(5-chloro-1H-indol-2-yl)methyl]-1-methylurea (PubChem CID 171644628) has the molecular formula C24H24ClN5O3 and a molecular weight of 465.94 g/mol. Its IUPAC name is 1-[(3R)-1-(1,3-benzoxazole-5-carbonyl)piperidin-3-yl]-3-[(5-chloro-1H-indol-2-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name1-[(3R)-1-(1,3-benzoxazole-5-carbonyl)piperidin-3-yl]-3-[(5-chloro-1H-indol-2-yl)methyl]-1-methylurea
PubChem CID171644628
Molecular FormulaC24H24ClN5O3
Molecular Weight465.94 g/mol
Exact Mass465.16
IUPAC Name1-[(3R)-1-(1,3-benzoxazole-5-carbonyl)piperidin-3-yl]-3-[(5-chloro-1H-indol-2-yl)methyl]-1-methylurea
SMILESCN(C(=O)NCc1cc2cc(Cl)ccc2[nH]1)[C@@H]1CCCN(C(=O)c2ccc3ocnc3c2)C1
InChIInChI=1S/C24H24ClN5O3/c1-29(24(32)26-12-18-10-16-9-17(25)5-6-20(16)28-18)19-3-2-8-30(13-19)23(31)15-4-7-22-21(11-15)27-14-33-22/h4-7,9-11,14,19,28H,2-3,8,12-13H2,1H3,(H,26,32)/t19-/m1/s1
InChIKeyMVRCXKWKHDNTQB-LJQANCHMSA-N
XLogP4.41
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(pyridazine-4-carbonyl)piperidin-3-yl]urea
CID 171644630
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(1-methylazetidine-3-carbonyl)piperidin-3-yl]urea
CID 171644204
3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]-1-methylurea
CID 171644198
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]urea
CID 171644436
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(oxolane-2-carbonyl)piperidin-3-yl]urea
CID 171644600
3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(3-hydroxypropanoyl)piperidin-3-yl]-1-methylurea
CID 171644210
3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(2,3-dihydroxypropanoyl)piperidin-3-yl]-1-methylurea
CID 171644500
3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-3-yl]-1-methylurea
CID 171644340
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-[1-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-3-yl]urea
CID 171644684
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(2-pyridin-2-ylacetyl)piperidin-3-yl]urea
CID 171644480
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea
CID 171643945
3-[(5-chloro-1H-indol-2-yl)methyl]-1-[1-(2,3-dihydro-1-benzofuran-7-carbonyl)piperidin-3-yl]-1-methylurea
CID 171644121

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(1,3-benzoxazole-5-carbonyl)piperidin-3-yl]-3-[(5-chloro-1H-indol-2-yl)methyl]-1-methylurea?
The IUPAC name of 1-[(3R)-1-(1,3-benzoxazole-5-carbonyl)piperidin-3-yl]-3-[(5-chloro-1H-indol-2-yl)methyl]-1-methylurea (CID 171644628) is 1-[(3R)-1-(1,3-benzoxazole-5-carbonyl)piperidin-3-yl]-3-[(5-chloro-1H-indol-2-yl)methyl]-1-methylurea.
What is the SMILES notation for 1-[(3R)-1-(1,3-benzoxazole-5-carbonyl)piperidin-3-yl]-3-[(5-chloro-1H-indol-2-yl)methyl]-1-methylurea?
The canonical SMILES for 1-[(3R)-1-(1,3-benzoxazole-5-carbonyl)piperidin-3-yl]-3-[(5-chloro-1H-indol-2-yl)methyl]-1-methylurea is CN(C(=O)NCc1cc2cc(Cl)ccc2[nH]1)[C@@H]1CCCN(C(=O)c2ccc3ocnc3c2)C1.
What is the InChIKey of 1-[(3R)-1-(1,3-benzoxazole-5-carbonyl)piperidin-3-yl]-3-[(5-chloro-1H-indol-2-yl)methyl]-1-methylurea?
The InChIKey is MVRCXKWKHDNTQB-LJQANCHMSA-N. The full InChI is InChI=1S/C24H24ClN5O3/c1-29(24(32)26-12-18-10-16-9-17(25)5-6-20(16)28-18)19-3-2-8-30(13-19)23(31)15-4-7-22-21(11-15)27-14-33-22/h4-7,9-11,14,19,28H,2-3,8,12-13H2,1H3,(H,26,32)/t19-/m1/s1.
What are the key properties of 1-[(3R)-1-(1,3-benzoxazole-5-carbonyl)piperidin-3-yl]-3-[(5-chloro-1H-indol-2-yl)methyl]-1-methylurea?
1-[(3R)-1-(1,3-benzoxazole-5-carbonyl)piperidin-3-yl]-3-[(5-chloro-1H-indol-2-yl)methyl]-1-methylurea has a molecular weight of 465.94 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(1,3-benzoxazole-5-carbonyl)piperidin-3-yl]-3-[(5-chloro-1H-indol-2-yl)methyl]-1-methylurea is sourced from PubChem (CID 171644628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).