1-[2-(dimethylamino)ethyl]-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-propan-2-ylurea

C24H37N5O2 — CID 46153504

IUPAC1-[2-(dimethylamino)ethyl]-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(CCN(C)C)Cc1c(-c2ccccc2)noc1N1CCCCC1C
InChIInChI=1S/C24H37N5O2/c1-18(2)25-24(30)28(16-15-27(4)5)17-21-22(20-12-7-6-8-13-20)26-31-23(21)29-14-10-9-11-19(29)3/h6-8,12-13,18-19H,9-11,14-17H2,1-5H3,(H,25,30)
InChIKeyZVCAARPPDLBBLQ-UHFFFAOYSA-N
MW427.59 g/mol
LogP4.20
Rot. Bonds8

About 1-[2-(dimethylamino)ethyl]-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-propan-2-ylurea

1-[2-(dimethylamino)ethyl]-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-propan-2-ylurea (PubChem CID 46153504) has the molecular formula C24H37N5O2 and a molecular weight of 427.59 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-propan-2-ylurea
PubChem CID46153504
Molecular FormulaC24H37N5O2
Molecular Weight427.59 g/mol
Exact Mass427.29
IUPAC Name1-[2-(dimethylamino)ethyl]-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(CCN(C)C)Cc1c(-c2ccccc2)noc1N1CCCCC1C
InChIInChI=1S/C24H37N5O2/c1-18(2)25-24(30)28(16-15-27(4)5)17-21-22(20-12-7-6-8-13-20)26-31-23(21)29-14-10-9-11-19(29)3/h6-8,12-13,18-19H,9-11,14-17H2,1-5H3,(H,25,30)
InChIKeyZVCAARPPDLBBLQ-UHFFFAOYSA-N
XLogP4.20
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-[[5-[(2S)-2-methylpiperidin-1-yl]-3-phenyl-1,2-oxazol-4-yl]methyl]benzamide
CID 93222414
N-(2-methoxyethyl)-3-methyl-N-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]butanamide
CID 46027892
N-(2-methoxyethyl)-N-[[5-[(2R)-2-methylpiperidin-1-yl]-3-phenyl-1,2-oxazol-4-yl]methyl]benzamide
CID 93222363
N-(2-methoxyethyl)-N-[[5-[(2R)-2-methylpiperidin-1-yl]-3-phenyl-1,2-oxazol-4-yl]methyl]propanamide
CID 93222362
N-(3-methoxypropyl)-N-[[5-[(2R)-2-methylpiperidin-1-yl]-3-phenyl-1,2-oxazol-4-yl]methyl]cyclopentanecarboxamide
CID 93222395
4-chloro-N-(3-methoxypropyl)-N-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]benzamide
CID 42843741
N-[2-(dimethylamino)ethyl]-3-methyl-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]butanamide
CID 42843712
2-methoxy-N-[[5-[(2R)-2-methylpiperidin-1-yl]-3-phenyl-1,2-oxazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 93222343
N-[2-(dimethylamino)ethyl]-4-methyl-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
CID 46027790
N-[2-(dimethylamino)ethyl]-4-methyl-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
CID 24719374
3-fluoro-N-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 46027882
3-(4-fluorophenyl)-1-(2-methoxyethyl)-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]thiourea
CID 46027968

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-propan-2-ylurea (CID 46153504) is 1-[2-(dimethylamino)ethyl]-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)N(CCN(C)C)Cc1c(-c2ccccc2)noc1N1CCCCC1C.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-propan-2-ylurea?
The InChIKey is ZVCAARPPDLBBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O2/c1-18(2)25-24(30)28(16-15-27(4)5)17-21-22(20-12-7-6-8-13-20)26-31-23(21)29-14-10-9-11-19(29)3/h6-8,12-13,18-19H,9-11,14-17H2,1-5H3,(H,25,30).
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-propan-2-ylurea?
1-[2-(dimethylamino)ethyl]-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-propan-2-ylurea has a molecular weight of 427.59 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 46153504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).