1-[1-[2-(aminomethyl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea

C25H31ClN6O3S — CID 174482079

IUPAC1-[1-[2-(aminomethyl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccc(N3CCS(=O)(=O)CC3)cc2CN)n1
InChIInChI=1S/C25H31ClN6O3S/c1-25(2,3)22-15-23(29-24(33)28-19-6-4-18(26)5-7-19)32(30-22)21-9-8-20(14-17(21)16-27)31-10-12-36(34,35)13-11-31/h4-9,14-15H,10-13,16,27H2,1-3H3,(H2,28,29,33)
InChIKeyREZSWBYHASCMCW-UHFFFAOYSA-N
MW531.08 g/mol
LogP4.16
Rot. Bonds5

About 1-[1-[2-(aminomethyl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea

1-[1-[2-(aminomethyl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea (PubChem CID 174482079) has the molecular formula C25H31ClN6O3S and a molecular weight of 531.08 g/mol. Its IUPAC name is 1-[1-[2-(aminomethyl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[1-[2-(aminomethyl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea
PubChem CID174482079
Molecular FormulaC25H31ClN6O3S
Molecular Weight531.08 g/mol
Exact Mass530.19
IUPAC Name1-[1-[2-(aminomethyl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccc(N3CCS(=O)(=O)CC3)cc2CN)n1
InChIInChI=1S/C25H31ClN6O3S/c1-25(2,3)22-15-23(29-24(33)28-19-6-4-18(26)5-7-19)32(30-22)21-9-8-20(14-17(21)16-27)31-10-12-36(34,35)13-11-31/h4-9,14-15H,10-13,16,27H2,1-3H3,(H2,28,29,33)
InChIKeyREZSWBYHASCMCW-UHFFFAOYSA-N
XLogP4.16
TPSA122.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.08
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[1-[2-(aminomethyl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-tert-butyl-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 11576089
1-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 42730474
3-[4-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]-2-methylpropanoic acid
CID 58011027
1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-chlorophenyl)urea
CID 58851249
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]urea
CID 69110777
1-[3-tert-butyl-1-[4-[(2-methyl-3,4,5-trioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 10346192
1-[3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 25210520
benzene;1-[3-tert-butyl-1-[3-(2-oxo-1,3-oxazolidine-3-carbonyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 143177007
1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea
CID 10871795
1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 18449847
1-[4-[(1-acetylpiperidin-4-yl)methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 11283189
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-4-oxo-4-piperidin-1-ylbutanamide
CID 4613049

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(aminomethyl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[1-[2-(aminomethyl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea (CID 174482079) is 1-[1-[2-(aminomethyl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[1-[2-(aminomethyl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[1-[2-(aminomethyl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccc(N3CCS(=O)(=O)CC3)cc2CN)n1.
What is the InChIKey of 1-[1-[2-(aminomethyl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea?
The InChIKey is REZSWBYHASCMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O3S/c1-25(2,3)22-15-23(29-24(33)28-19-6-4-18(26)5-7-19)32(30-22)21-9-8-20(14-17(21)16-27)31-10-12-36(34,35)13-11-31/h4-9,14-15H,10-13,16,27H2,1-3H3,(H2,28,29,33).
What are the key properties of 1-[1-[2-(aminomethyl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea?
1-[1-[2-(aminomethyl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea has a molecular weight of 531.08 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(aminomethyl)-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-tert-butylpyrazol-5-yl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 174482079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).