1-[(5-bromothiophene-2-carbonyl)amino]-3-(3-ethyl-2-morpholin-4-ylpentyl)urea

C17H27BrN4O3S — CID 78887218

IUPAC1-[(5-bromothiophene-2-carbonyl)amino]-3-(3-ethyl-2-morpholin-4-ylpentyl)urea
SMILESCCC(CC)C(CNC(=O)NNC(=O)c1ccc(Br)s1)N1CCOCC1
InChIInChI=1S/C17H27BrN4O3S/c1-3-12(4-2)13(22-7-9-25-10-8-22)11-19-17(24)21-20-16(23)14-5-6-15(18)26-14/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,20,23)(H2,19,21,24)
InChIKeyMPRBXDCHWHSWDX-UHFFFAOYSA-N
MW447.40 g/mol
LogP2.59
Rot. Bonds7

About 1-[(5-bromothiophene-2-carbonyl)amino]-3-(3-ethyl-2-morpholin-4-ylpentyl)urea

1-[(5-bromothiophene-2-carbonyl)amino]-3-(3-ethyl-2-morpholin-4-ylpentyl)urea (PubChem CID 78887218) has the molecular formula C17H27BrN4O3S and a molecular weight of 447.40 g/mol. Its IUPAC name is 1-[(5-bromothiophene-2-carbonyl)amino]-3-(3-ethyl-2-morpholin-4-ylpentyl)urea.

Molecular Properties

Compound Name1-[(5-bromothiophene-2-carbonyl)amino]-3-(3-ethyl-2-morpholin-4-ylpentyl)urea
PubChem CID78887218
Molecular FormulaC17H27BrN4O3S
Molecular Weight447.40 g/mol
Exact Mass446.10
IUPAC Name1-[(5-bromothiophene-2-carbonyl)amino]-3-(3-ethyl-2-morpholin-4-ylpentyl)urea
SMILESCCC(CC)C(CNC(=O)NNC(=O)c1ccc(Br)s1)N1CCOCC1
InChIInChI=1S/C17H27BrN4O3S/c1-3-12(4-2)13(22-7-9-25-10-8-22)11-19-17(24)21-20-16(23)14-5-6-15(18)26-14/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,20,23)(H2,19,21,24)
InChIKeyMPRBXDCHWHSWDX-UHFFFAOYSA-N
XLogP2.59
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(5-bromothiophene-2-carbonyl)amino]-3-(2-methyl-2-morpholin-4-ylpropyl)urea
CID 78831069
1-(3-ethyl-2-morpholin-4-ylpentyl)-3-(4-fluorophenyl)urea
CID 24664998
5-bromo-2-chloro-N-(3-ethyl-2-morpholin-4-ylpentyl)benzamide
CID 43046378
1-[(2R)-3-ethyl-2-morpholin-4-ylpentyl]-3-(3-methylphenyl)urea
CID 30749452
1-(3-ethyl-2-morpholin-4-ylpentyl)-3-(2-methoxyphenyl)urea
CID 24665000
2-chloro-N-(3-ethyl-2-morpholin-4-ylpentyl)benzamide
CID 75689586
2-(3-bromo-4-fluorophenyl)-N-(3-ethyl-2-morpholin-4-ylpentyl)acetamide
CID 60524780
5-bromo-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]thiophene-2-carboxamide
CID 37099503
1-amino-N-(3-ethyl-2-morpholin-4-ylpentyl)cyclopropane-1-carboxamide
CID 119841656
N-(3-ethyl-2-morpholin-4-ylpentyl)-3-thiophen-3-ylpropanamide
CID 134053099
N-[4-[(3-ethyl-2-morpholin-4-ylpentyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 43046396
5-bromo-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiophene-2-carboxamide
CID 94332656

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophene-2-carbonyl)amino]-3-(3-ethyl-2-morpholin-4-ylpentyl)urea?
The IUPAC name of 1-[(5-bromothiophene-2-carbonyl)amino]-3-(3-ethyl-2-morpholin-4-ylpentyl)urea (CID 78887218) is 1-[(5-bromothiophene-2-carbonyl)amino]-3-(3-ethyl-2-morpholin-4-ylpentyl)urea.
What is the SMILES notation for 1-[(5-bromothiophene-2-carbonyl)amino]-3-(3-ethyl-2-morpholin-4-ylpentyl)urea?
The canonical SMILES for 1-[(5-bromothiophene-2-carbonyl)amino]-3-(3-ethyl-2-morpholin-4-ylpentyl)urea is CCC(CC)C(CNC(=O)NNC(=O)c1ccc(Br)s1)N1CCOCC1.
What is the InChIKey of 1-[(5-bromothiophene-2-carbonyl)amino]-3-(3-ethyl-2-morpholin-4-ylpentyl)urea?
The InChIKey is MPRBXDCHWHSWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4O3S/c1-3-12(4-2)13(22-7-9-25-10-8-22)11-19-17(24)21-20-16(23)14-5-6-15(18)26-14/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,20,23)(H2,19,21,24).
What are the key properties of 1-[(5-bromothiophene-2-carbonyl)amino]-3-(3-ethyl-2-morpholin-4-ylpentyl)urea?
1-[(5-bromothiophene-2-carbonyl)amino]-3-(3-ethyl-2-morpholin-4-ylpentyl)urea has a molecular weight of 447.40 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophene-2-carbonyl)amino]-3-(3-ethyl-2-morpholin-4-ylpentyl)urea is sourced from PubChem (CID 78887218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).