1-[5-(4-acetylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea

C19H23N5O3S — CID 16897245

IUPAC1-[5-(4-acetylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea
SMILESCC(=O)N1CCN(C(=O)c2sc(NC(=O)Nc3cccc(C)c3)nc2C)CC1
InChIInChI=1S/C19H23N5O3S/c1-12-5-4-6-15(11-12)21-18(27)22-19-20-13(2)16(28-19)17(26)24-9-7-23(8-10-24)14(3)25/h4-6,11H,7-10H2,1-3H3,(H2,20,21,22,27)
InChIKeyDEMJIQWWGZPOQM-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.71
Rot. Bonds3

About 1-[5-(4-acetylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea

1-[5-(4-acetylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea (PubChem CID 16897245) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-[5-(4-acetylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-(4-acetylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea
PubChem CID16897245
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Name1-[5-(4-acetylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea
SMILESCC(=O)N1CCN(C(=O)c2sc(NC(=O)Nc3cccc(C)c3)nc2C)CC1
InChIInChI=1S/C19H23N5O3S/c1-12-5-4-6-15(11-12)21-18(27)22-19-20-13(2)16(28-19)17(26)24-9-7-23(8-10-24)14(3)25/h4-6,11H,7-10H2,1-3H3,(H2,20,21,22,27)
InChIKeyDEMJIQWWGZPOQM-UHFFFAOYSA-N
XLogP2.71
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methylphenyl)-3-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]urea
CID 16897133
1-(3-chlorophenyl)-3-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]urea
CID 16897412
1-[5-(4-benzhydrylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea
CID 16897004
1-[5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylurea
CID 16897007
4-methyl-N-(4-methylphenyl)-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
CID 16897185
N-(3-bromophenyl)-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
CID 16897194
1-(4-chlorophenyl)-3-[5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]urea
CID 16897565
1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylurea
CID 16897009
4-methyl-N-(2-methylphenyl)-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
CID 16897183
1-(4-chlorophenyl)-3-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]urea
CID 16897556
1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylurea
CID 16897012
4-methyl-2-[(3-methylphenyl)carbamoylamino]-N-naphthalen-1-yl-1,3-thiazole-5-carboxamide
CID 16897211

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-acetylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[5-(4-acetylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea (CID 16897245) is 1-[5-(4-acetylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[5-(4-acetylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[5-(4-acetylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea is CC(=O)N1CCN(C(=O)c2sc(NC(=O)Nc3cccc(C)c3)nc2C)CC1.
What is the InChIKey of 1-[5-(4-acetylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea?
The InChIKey is DEMJIQWWGZPOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-12-5-4-6-15(11-12)21-18(27)22-19-20-13(2)16(28-19)17(26)24-9-7-23(8-10-24)14(3)25/h4-6,11H,7-10H2,1-3H3,(H2,20,21,22,27).
What are the key properties of 1-[5-(4-acetylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea?
1-[5-(4-acetylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea has a molecular weight of 401.49 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-acetylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 16897245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).