1-[4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]-3-phenylurea

C26H24N4O3 — CID 39952257

IUPAC1-[4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C26H24N4O3/c31-25(19-10-12-21(13-11-19)28-26(32)27-20-6-2-1-3-7-20)30-16-14-18(15-17-30)24-29-22-8-4-5-9-23(22)33-24/h1-13,18H,14-17H2,(H2,27,28,32)
InChIKeyAPYSMRHNOISCIV-UHFFFAOYSA-N
MW440.50 g/mol
LogP5.49
Rot. Bonds4

About 1-[4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]-3-phenylurea

1-[4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]-3-phenylurea (PubChem CID 39952257) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-[4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]-3-phenylurea
PubChem CID39952257
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name1-[4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C26H24N4O3/c31-25(19-10-12-21(13-11-19)28-26(32)27-20-6-2-1-3-7-20)30-16-14-18(15-17-30)24-29-22-8-4-5-9-23(22)33-24/h1-13,18H,14-17H2,(H2,27,28,32)
InChIKeyAPYSMRHNOISCIV-UHFFFAOYSA-N
XLogP5.49
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzoxazol-2-yl)-N-phenylpiperidine-1-carbothioamide
CID 1430254
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-nitrophenyl)methanone
CID 17011771
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 51144949
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 49192438
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
CID 31187279
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 21007916
2-[4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenoxy]acetamide
CID 24503509
N-[3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]furan-2-carboxamide
CID 55821010
1-[4-[4-(4-cyano-2-cyclopropyl-1,3-oxazol-5-yl)piperazine-1-carbonyl]phenyl]-3-phenylurea
CID 46417195
1,3-benzothiazol-6-yl-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methanone
CID 9450209
4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N-(2-cyanoethyl)benzenesulfonamide
CID 32758925
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 31186982

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]-3-phenylurea (CID 39952257) is 1-[4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]-3-phenylurea?
The InChIKey is APYSMRHNOISCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c31-25(19-10-12-21(13-11-19)28-26(32)27-20-6-2-1-3-7-20)30-16-14-18(15-17-30)24-29-22-8-4-5-9-23(22)33-24/h1-13,18H,14-17H2,(H2,27,28,32).
What are the key properties of 1-[4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]-3-phenylurea?
1-[4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]-3-phenylurea has a molecular weight of 440.50 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]-3-phenylurea is sourced from PubChem (CID 39952257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).