1-[5-[3-[2-(dimethylamino)ethyl-methylamino]-4-methylsulfonylphenyl]-4-methyl-1,3-thiazol-2-yl]-3-ethylurea

C19H29N5O3S2 — CID 86598414

IUPAC1-[5-[3-[2-(dimethylamino)ethyl-methylamino]-4-methylsulfonylphenyl]-4-methyl-1,3-thiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(N(C)CCN(C)C)c2)s1
InChIInChI=1S/C19H29N5O3S2/c1-7-20-18(25)22-19-21-13(2)17(28-19)14-8-9-16(29(6,26)27)15(12-14)24(5)11-10-23(3)4/h8-9,12H,7,10-11H2,1-6H3,(H2,20,21,22,25)
InChIKeyIVOCCUBEMNZBRL-UHFFFAOYSA-N
MW439.61 g/mol
LogP2.66
Rot. Bonds8

About 1-[5-[3-[2-(dimethylamino)ethyl-methylamino]-4-methylsulfonylphenyl]-4-methyl-1,3-thiazol-2-yl]-3-ethylurea

1-[5-[3-[2-(dimethylamino)ethyl-methylamino]-4-methylsulfonylphenyl]-4-methyl-1,3-thiazol-2-yl]-3-ethylurea (PubChem CID 86598414) has the molecular formula C19H29N5O3S2 and a molecular weight of 439.61 g/mol. Its IUPAC name is 1-[5-[3-[2-(dimethylamino)ethyl-methylamino]-4-methylsulfonylphenyl]-4-methyl-1,3-thiazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[5-[3-[2-(dimethylamino)ethyl-methylamino]-4-methylsulfonylphenyl]-4-methyl-1,3-thiazol-2-yl]-3-ethylurea
PubChem CID86598414
Molecular FormulaC19H29N5O3S2
Molecular Weight439.61 g/mol
Exact Mass439.17
IUPAC Name1-[5-[3-[2-(dimethylamino)ethyl-methylamino]-4-methylsulfonylphenyl]-4-methyl-1,3-thiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(N(C)CCN(C)C)c2)s1
InChIInChI=1S/C19H29N5O3S2/c1-7-20-18(25)22-19-21-13(2)17(28-19)14-8-9-16(29(6,26)27)15(12-14)24(5)11-10-23(3)4/h8-9,12H,7,10-11H2,1-6H3,(H2,20,21,22,25)
InChIKeyIVOCCUBEMNZBRL-UHFFFAOYSA-N
XLogP2.66
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.61
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-ethyl-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea
CID 86598413
1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-hydroxypropyl)urea
CID 86598419
N-[4-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]butyl]acetamide
CID 11477412
tert-butyl 2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]acetate
CID 11454701
1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea
CID 87292280
3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(2-methylpropyl)butanamide
CID 87893971
1-(4-hydroxybutyl)-3-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea
CID 11326568
1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylurea
CID 87061382
ethyl 3-[[4-methyl-5-(3-methylsulfonylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanoate
CID 86598447
N-[4-methyl-5-[3-(2-methylimidazol-1-yl)-4-methylsulfonylphenyl]-1,3-thiazol-2-yl]acetamide
CID 87061343
N-[5-(3-imidazol-1-yl-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]acetamide
CID 53429448
1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-[1-(2-methylpropyl)imidazol-4-yl]ethyl]urea
CID 57466865

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[2-(dimethylamino)ethyl-methylamino]-4-methylsulfonylphenyl]-4-methyl-1,3-thiazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[5-[3-[2-(dimethylamino)ethyl-methylamino]-4-methylsulfonylphenyl]-4-methyl-1,3-thiazol-2-yl]-3-ethylurea (CID 86598414) is 1-[5-[3-[2-(dimethylamino)ethyl-methylamino]-4-methylsulfonylphenyl]-4-methyl-1,3-thiazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[5-[3-[2-(dimethylamino)ethyl-methylamino]-4-methylsulfonylphenyl]-4-methyl-1,3-thiazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[5-[3-[2-(dimethylamino)ethyl-methylamino]-4-methylsulfonylphenyl]-4-methyl-1,3-thiazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(N(C)CCN(C)C)c2)s1.
What is the InChIKey of 1-[5-[3-[2-(dimethylamino)ethyl-methylamino]-4-methylsulfonylphenyl]-4-methyl-1,3-thiazol-2-yl]-3-ethylurea?
The InChIKey is IVOCCUBEMNZBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3S2/c1-7-20-18(25)22-19-21-13(2)17(28-19)14-8-9-16(29(6,26)27)15(12-14)24(5)11-10-23(3)4/h8-9,12H,7,10-11H2,1-6H3,(H2,20,21,22,25).
What are the key properties of 1-[5-[3-[2-(dimethylamino)ethyl-methylamino]-4-methylsulfonylphenyl]-4-methyl-1,3-thiazol-2-yl]-3-ethylurea?
1-[5-[3-[2-(dimethylamino)ethyl-methylamino]-4-methylsulfonylphenyl]-4-methyl-1,3-thiazol-2-yl]-3-ethylurea has a molecular weight of 439.61 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[2-(dimethylamino)ethyl-methylamino]-4-methylsulfonylphenyl]-4-methyl-1,3-thiazol-2-yl]-3-ethylurea is sourced from PubChem (CID 86598414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).