1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)urea

C26H29N3O4S2 — CID 143241043

IUPAC1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)urea
SMILESCC(C)(C)c1cc(C(=O)N2CCS(=O)CC2)c(NC(=O)Nc2ccc(Oc3ccccc3)cc2)s1
InChIInChI=1S/C26H29N3O4S2/c1-26(2,3)22-17-21(24(30)29-13-15-35(32)16-14-29)23(34-22)28-25(31)27-18-9-11-20(12-10-18)33-19-7-5-4-6-8-19/h4-12,17H,13-16H2,1-3H3,(H2,27,28,31)
InChIKeyYLLAFJOIGUJDDT-UHFFFAOYSA-N
MW511.67 g/mol
LogP5.69
Rot. Bonds5

About 1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)urea

1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)urea (PubChem CID 143241043) has the molecular formula C26H29N3O4S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)urea
PubChem CID143241043
Molecular FormulaC26H29N3O4S2
Molecular Weight511.67 g/mol
Exact Mass511.16
IUPAC Name1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)urea
SMILESCC(C)(C)c1cc(C(=O)N2CCS(=O)CC2)c(NC(=O)Nc2ccc(Oc3ccccc3)cc2)s1
InChIInChI=1S/C26H29N3O4S2/c1-26(2,3)22-17-21(24(30)29-13-15-35(32)16-14-29)23(34-22)28-25(31)27-18-9-11-20(12-10-18)33-19-7-5-4-6-8-19/h4-12,17H,13-16H2,1-3H3,(H2,27,28,31)
InChIKeyYLLAFJOIGUJDDT-UHFFFAOYSA-N
XLogP5.69
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)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-[5-tert-butyl-3-(morpholine-4-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 11712726
1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3-chloro-4-cyanophenyl)urea
CID 58679370
1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-tert-butylphenyl)urea
CID 58679415
2-[(4-phenoxyphenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 59767724
tert-butyl 2-[(4-phenoxyphenyl)carbamoylamino]thiophene-3-carboxylate
CID 86626597
N-[5-tert-butyl-3-(1-oxo-1,2,5-thiadiazepane-5-carbonyl)thiophen-2-yl]-2-[(1-oxo-2H-isoquinolin-4-yl)amino]acetamide
CID 143240961
1-(1-acetylpiperidin-4-yl)-3-(4-phenoxyphenyl)urea
CID 25070785
4-phenoxy-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 55532346
1-[5-tert-butyl-3-(6,6-dimethyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea
CID 58679331
4-tert-butyl-N-(4-phenoxyphenyl)benzamide
CID 675709
[3-[(4-phenoxyphenyl)carbamoylamino]phenyl] acetate
CID 108865140
2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 58679317

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)urea?
The IUPAC name of 1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)urea (CID 143241043) is 1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)urea?
The canonical SMILES for 1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)urea is CC(C)(C)c1cc(C(=O)N2CCS(=O)CC2)c(NC(=O)Nc2ccc(Oc3ccccc3)cc2)s1.
What is the InChIKey of 1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)urea?
The InChIKey is YLLAFJOIGUJDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S2/c1-26(2,3)22-17-21(24(30)29-13-15-35(32)16-14-29)23(34-22)28-25(31)27-18-9-11-20(12-10-18)33-19-7-5-4-6-8-19/h4-12,17H,13-16H2,1-3H3,(H2,27,28,31).
What are the key properties of 1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)urea?
1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)urea has a molecular weight of 511.67 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 143241043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).