1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-tert-butyl-1,3-benzoxazol-5-yl)urea

C24H31N5O2 — CID 60551011

IUPAC1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-tert-butyl-1,3-benzoxazol-5-yl)urea
SMILESCC(C)(C)c1nc2cc(NC(=O)NCc3ccc(N4CCCCCC4)nc3)ccc2o1
InChIInChI=1S/C24H31N5O2/c1-24(2,3)22-28-19-14-18(9-10-20(19)31-22)27-23(30)26-16-17-8-11-21(25-15-17)29-12-6-4-5-7-13-29/h8-11,14-15H,4-7,12-13,16H2,1-3H3,(H2,26,27,30)
InChIKeyWSDZGAGZRXBOPG-UHFFFAOYSA-N
MW421.55 g/mol
LogP5.22
Rot. Bonds4

About 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-tert-butyl-1,3-benzoxazol-5-yl)urea

1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-tert-butyl-1,3-benzoxazol-5-yl)urea (PubChem CID 60551011) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-tert-butyl-1,3-benzoxazol-5-yl)urea.

Molecular Properties

Compound Name1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-tert-butyl-1,3-benzoxazol-5-yl)urea
PubChem CID60551011
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-tert-butyl-1,3-benzoxazol-5-yl)urea
SMILESCC(C)(C)c1nc2cc(NC(=O)NCc3ccc(N4CCCCCC4)nc3)ccc2o1
InChIInChI=1S/C24H31N5O2/c1-24(2,3)22-28-19-14-18(9-10-20(19)31-22)27-23(30)26-16-17-8-11-21(25-15-17)29-12-6-4-5-7-13-29/h8-11,14-15H,4-7,12-13,16H2,1-3H3,(H2,26,27,30)
InChIKeyWSDZGAGZRXBOPG-UHFFFAOYSA-N
XLogP5.22
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.55
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-tert-butyl-1,3-benzoxazol-5-yl)urea with MolForge

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Related Compounds

1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(3-methoxyphenyl)methyl]urea
CID 38234162
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,2-dimethylpropanamide
CID 71842545
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea
CID 56554495
2-[(3-methylphenyl)carbamoylamino]-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]acetamide
CID 55963988
2,2-dimethyl-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]butanamide
CID 71842567
1-(6-pyrrolidin-1-yl-3-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 55740451
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 51081435
1-(3,5-dimethylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea
CID 86986935
(2R)-2-amino-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]propanamide
CID 119846624
4-[(2-tert-butyl-1,3-benzoxazol-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120672739
1-[[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 154774521
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 109389753

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-tert-butyl-1,3-benzoxazol-5-yl)urea?
The IUPAC name of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-tert-butyl-1,3-benzoxazol-5-yl)urea (CID 60551011) is 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-tert-butyl-1,3-benzoxazol-5-yl)urea.
What is the SMILES notation for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-tert-butyl-1,3-benzoxazol-5-yl)urea?
The canonical SMILES for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-tert-butyl-1,3-benzoxazol-5-yl)urea is CC(C)(C)c1nc2cc(NC(=O)NCc3ccc(N4CCCCCC4)nc3)ccc2o1.
What is the InChIKey of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-tert-butyl-1,3-benzoxazol-5-yl)urea?
The InChIKey is WSDZGAGZRXBOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-24(2,3)22-28-19-14-18(9-10-20(19)31-22)27-23(30)26-16-17-8-11-21(25-15-17)29-12-6-4-5-7-13-29/h8-11,14-15H,4-7,12-13,16H2,1-3H3,(H2,26,27,30).
What are the key properties of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-tert-butyl-1,3-benzoxazol-5-yl)urea?
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-tert-butyl-1,3-benzoxazol-5-yl)urea has a molecular weight of 421.55 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-tert-butyl-1,3-benzoxazol-5-yl)urea is sourced from PubChem (CID 60551011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).