1-methyl-1-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-3-(4-pyrrolidin-1-ylphenyl)urea

C16H21N5O3S2 — CID 18344787

IUPAC1-methyl-1-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-3-(4-pyrrolidin-1-ylphenyl)urea
SMILESCc1nc(N(C)C(=O)Nc2ccc(N3CCCC3)cc2)sc1S(N)(=O)=O
InChIInChI=1S/C16H21N5O3S2/c1-11-14(26(17,23)24)25-16(18-11)20(2)15(22)19-12-5-7-13(8-6-12)21-9-3-4-10-21/h5-8H,3-4,9-10H2,1-2H3,(H,19,22)(H2,17,23,24)
InChIKeyRAGNZRFFDPXLKG-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.37
Rot. Bonds4

About 1-methyl-1-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-3-(4-pyrrolidin-1-ylphenyl)urea

1-methyl-1-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-3-(4-pyrrolidin-1-ylphenyl)urea (PubChem CID 18344787) has the molecular formula C16H21N5O3S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-methyl-1-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-3-(4-pyrrolidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-methyl-1-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-3-(4-pyrrolidin-1-ylphenyl)urea
PubChem CID18344787
Molecular FormulaC16H21N5O3S2
Molecular Weight395.51 g/mol
Exact Mass395.11
IUPAC Name1-methyl-1-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-3-(4-pyrrolidin-1-ylphenyl)urea
SMILESCc1nc(N(C)C(=O)Nc2ccc(N3CCCC3)cc2)sc1S(N)(=O)=O
InChIInChI=1S/C16H21N5O3S2/c1-11-14(26(17,23)24)25-16(18-11)20(2)15(22)19-12-5-7-13(8-6-12)21-9-3-4-10-21/h5-8H,3-4,9-10H2,1-2H3,(H,19,22)(H2,17,23,24)
InChIKeyRAGNZRFFDPXLKG-UHFFFAOYSA-N
XLogP2.37
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[2-(dimethylamino)ethyl]-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-3-(4-pyrrolidin-1-ylphenyl)urea
CID 18344654
1-methyl-1-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-3-(4-propoxyphenyl)urea
CID 142015971
1-(2-methoxyethyl)-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-3-(4-morpholin-4-ylphenyl)urea
CID 18344662
2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 110328814
N-(4-piperidin-1-ylphenyl)-4-sulfamoylbenzamide
CID 26654878
(4-pyrrolidin-1-ylphenyl)carbamic acid
CID 91209465
N-[4-(azepan-1-yl)phenyl]-2-[methyl-[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]acetamide
CID 40792110
N-[4-(azepan-1-yl)phenyl]-2-[methyl-[(1R)-1-(4-sulfamoylphenyl)ethyl]amino]acetamide
CID 40792112
4-[dimethylsulfamoyl(methyl)amino]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100504301
N-[4-(dimethylamino)phenyl]-2-(4-pyrrolidin-1-ylanilino)acetamide
CID 109010337
4-methyl-N-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxamide
CID 47035824
2-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 110374646

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-3-(4-pyrrolidin-1-ylphenyl)urea?
The IUPAC name of 1-methyl-1-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-3-(4-pyrrolidin-1-ylphenyl)urea (CID 18344787) is 1-methyl-1-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-3-(4-pyrrolidin-1-ylphenyl)urea.
What is the SMILES notation for 1-methyl-1-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-3-(4-pyrrolidin-1-ylphenyl)urea?
The canonical SMILES for 1-methyl-1-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-3-(4-pyrrolidin-1-ylphenyl)urea is Cc1nc(N(C)C(=O)Nc2ccc(N3CCCC3)cc2)sc1S(N)(=O)=O.
What is the InChIKey of 1-methyl-1-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-3-(4-pyrrolidin-1-ylphenyl)urea?
The InChIKey is RAGNZRFFDPXLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S2/c1-11-14(26(17,23)24)25-16(18-11)20(2)15(22)19-12-5-7-13(8-6-12)21-9-3-4-10-21/h5-8H,3-4,9-10H2,1-2H3,(H,19,22)(H2,17,23,24).
What are the key properties of 1-methyl-1-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-3-(4-pyrrolidin-1-ylphenyl)urea?
1-methyl-1-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-3-(4-pyrrolidin-1-ylphenyl)urea has a molecular weight of 395.51 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-3-(4-pyrrolidin-1-ylphenyl)urea is sourced from PubChem (CID 18344787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).