1-[4-(2-aminoethyl)-1,3-thiazol-2-yl]-3-(2-hexanoyl-4-methylphenyl)urea

C19H26N4O2S — CID 174545529

IUPAC1-[4-(2-aminoethyl)-1,3-thiazol-2-yl]-3-(2-hexanoyl-4-methylphenyl)urea
SMILESCCCCCC(=O)c1cc(C)ccc1NC(=O)Nc1nc(CCN)cs1
InChIInChI=1S/C19H26N4O2S/c1-3-4-5-6-17(24)15-11-13(2)7-8-16(15)22-18(25)23-19-21-14(9-10-20)12-26-19/h7-8,11-12H,3-6,9-10,20H2,1-2H3,(H2,21,22,23,25)
InChIKeyBSTNIBQPBBRCTJ-UHFFFAOYSA-N
MW374.51 g/mol
LogP4.36
Rot. Bonds9

About 1-[4-(2-aminoethyl)-1,3-thiazol-2-yl]-3-(2-hexanoyl-4-methylphenyl)urea

1-[4-(2-aminoethyl)-1,3-thiazol-2-yl]-3-(2-hexanoyl-4-methylphenyl)urea (PubChem CID 174545529) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 1-[4-(2-aminoethyl)-1,3-thiazol-2-yl]-3-(2-hexanoyl-4-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(2-aminoethyl)-1,3-thiazol-2-yl]-3-(2-hexanoyl-4-methylphenyl)urea
PubChem CID174545529
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name1-[4-(2-aminoethyl)-1,3-thiazol-2-yl]-3-(2-hexanoyl-4-methylphenyl)urea
SMILESCCCCCC(=O)c1cc(C)ccc1NC(=O)Nc1nc(CCN)cs1
InChIInChI=1S/C19H26N4O2S/c1-3-4-5-6-17(24)15-11-13(2)7-8-16(15)22-18(25)23-19-21-14(9-10-20)12-26-19/h7-8,11-12H,3-6,9-10,20H2,1-2H3,(H2,21,22,23,25)
InChIKeyBSTNIBQPBBRCTJ-UHFFFAOYSA-N
XLogP4.36
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-hexanoyl-4-methylphenyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea
CID 174545502
1-(2-hexanoyl-4-methylphenyl)-3-[5-(2-hydroxyethylsulfonyl)-1,3-thiazol-2-yl]urea
CID 174545523
4-(2-aminoethyl)-N-(2,4-dimethylphenyl)-1,3-thiazol-2-amine
CID 28711219
CID 147791967
CID 147791967
N-(2,4-dimethylphenyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide
CID 27453456
methyl 2-[2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]ethylamino]acetate
CID 59732809
1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea
CID 59732910
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)sulfanyl]ethyl]-1,3-thiazol-2-yl]urea
CID 88966550
2-[2-[(3-methylphenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-pentylacetamide
CID 41211433
1-(2-amino-5-methylphenyl)nonan-1-one
CID 116581263
1-(2-fluoro-4-methylphenyl)octan-1-one
CID 114966540
1-(2-fluoro-5-methylphenyl)decan-1-one
CID 114966456

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethyl)-1,3-thiazol-2-yl]-3-(2-hexanoyl-4-methylphenyl)urea?
The IUPAC name of 1-[4-(2-aminoethyl)-1,3-thiazol-2-yl]-3-(2-hexanoyl-4-methylphenyl)urea (CID 174545529) is 1-[4-(2-aminoethyl)-1,3-thiazol-2-yl]-3-(2-hexanoyl-4-methylphenyl)urea.
What is the SMILES notation for 1-[4-(2-aminoethyl)-1,3-thiazol-2-yl]-3-(2-hexanoyl-4-methylphenyl)urea?
The canonical SMILES for 1-[4-(2-aminoethyl)-1,3-thiazol-2-yl]-3-(2-hexanoyl-4-methylphenyl)urea is CCCCCC(=O)c1cc(C)ccc1NC(=O)Nc1nc(CCN)cs1.
What is the InChIKey of 1-[4-(2-aminoethyl)-1,3-thiazol-2-yl]-3-(2-hexanoyl-4-methylphenyl)urea?
The InChIKey is BSTNIBQPBBRCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-3-4-5-6-17(24)15-11-13(2)7-8-16(15)22-18(25)23-19-21-14(9-10-20)12-26-19/h7-8,11-12H,3-6,9-10,20H2,1-2H3,(H2,21,22,23,25).
What are the key properties of 1-[4-(2-aminoethyl)-1,3-thiazol-2-yl]-3-(2-hexanoyl-4-methylphenyl)urea?
1-[4-(2-aminoethyl)-1,3-thiazol-2-yl]-3-(2-hexanoyl-4-methylphenyl)urea has a molecular weight of 374.51 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethyl)-1,3-thiazol-2-yl]-3-(2-hexanoyl-4-methylphenyl)urea is sourced from PubChem (CID 174545529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).