1-[2-(dimethylamino)ethyl]-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-3-(4-pyrrolidin-1-ylphenyl)urea

C20H30N6O3S2 — CID 18344654

IUPAC1-[2-(dimethylamino)ethyl]-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-3-(4-pyrrolidin-1-ylphenyl)urea
SMILESCNS(=O)(=O)c1sc(N(CCN(C)C)C(=O)Nc2ccc(N3CCCC3)cc2)nc1C
InChIInChI=1S/C20H30N6O3S2/c1-15-18(31(28,29)21-2)30-20(22-15)26(14-13-24(3)4)19(27)23-16-7-9-17(10-8-16)25-11-5-6-12-25/h7-10,21H,5-6,11-14H2,1-4H3,(H,23,27)
InChIKeyNPRQDUUFFQVYRW-UHFFFAOYSA-N
MW466.63 g/mol
LogP2.56
Rot. Bonds8

About 1-[2-(dimethylamino)ethyl]-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-3-(4-pyrrolidin-1-ylphenyl)urea

1-[2-(dimethylamino)ethyl]-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-3-(4-pyrrolidin-1-ylphenyl)urea (PubChem CID 18344654) has the molecular formula C20H30N6O3S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-3-(4-pyrrolidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-3-(4-pyrrolidin-1-ylphenyl)urea
PubChem CID18344654
Molecular FormulaC20H30N6O3S2
Molecular Weight466.63 g/mol
Exact Mass466.18
IUPAC Name1-[2-(dimethylamino)ethyl]-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-3-(4-pyrrolidin-1-ylphenyl)urea
SMILESCNS(=O)(=O)c1sc(N(CCN(C)C)C(=O)Nc2ccc(N3CCCC3)cc2)nc1C
InChIInChI=1S/C20H30N6O3S2/c1-15-18(31(28,29)21-2)30-20(22-15)26(14-13-24(3)4)19(27)23-16-7-9-17(10-8-16)25-11-5-6-12-25/h7-10,21H,5-6,11-14H2,1-4H3,(H,23,27)
InChIKeyNPRQDUUFFQVYRW-UHFFFAOYSA-N
XLogP2.56
TPSA97.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-3-(4-morpholin-4-ylphenyl)urea
CID 18344662
1-methyl-1-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-3-(4-pyrrolidin-1-ylphenyl)urea
CID 18344787
3-(4-ethoxyphenyl)-1-(3-hydroxypropyl)-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]urea
CID 18344804
1-[2-(dimethylamino)ethyl]-1-[5-(dimethylsulfamoyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)urea
CID 18344657
N-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(4-phenylphenyl)acetamide
CID 15523882
1-ethyl-1-phenyl-3-(4-piperidin-1-ylphenyl)urea
CID 108991537
2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 110328814
2-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110386803
(4-pyrrolidin-1-ylphenyl)carbamic acid
CID 91209465
N-[4-(dimethylamino)phenyl]-2-(4-pyrrolidin-1-ylanilino)acetamide
CID 109010337
2-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 110386804
3-[4-(methylsulfamoyl)phenyl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 46521495

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-3-(4-pyrrolidin-1-ylphenyl)urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-3-(4-pyrrolidin-1-ylphenyl)urea (CID 18344654) is 1-[2-(dimethylamino)ethyl]-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-3-(4-pyrrolidin-1-ylphenyl)urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-3-(4-pyrrolidin-1-ylphenyl)urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-3-(4-pyrrolidin-1-ylphenyl)urea is CNS(=O)(=O)c1sc(N(CCN(C)C)C(=O)Nc2ccc(N3CCCC3)cc2)nc1C.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-3-(4-pyrrolidin-1-ylphenyl)urea?
The InChIKey is NPRQDUUFFQVYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O3S2/c1-15-18(31(28,29)21-2)30-20(22-15)26(14-13-24(3)4)19(27)23-16-7-9-17(10-8-16)25-11-5-6-12-25/h7-10,21H,5-6,11-14H2,1-4H3,(H,23,27).
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-3-(4-pyrrolidin-1-ylphenyl)urea?
1-[2-(dimethylamino)ethyl]-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-3-(4-pyrrolidin-1-ylphenyl)urea has a molecular weight of 466.63 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-3-(4-pyrrolidin-1-ylphenyl)urea is sourced from PubChem (CID 18344654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).