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

C21H25ClN4O3S — CID 11568587

IUPAC1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C21H25ClN4O3S/c1-21(2,3)16-12-15(19(28)26-10-8-17(27)23-9-11-26)18(30-16)25-20(29)24-14-6-4-13(22)5-7-14/h4-7,12H,8-11H2,1-3H3,(H,23,27)(H2,24,25,29)
InChIKeyLQBNFRZCEVSSNL-UHFFFAOYSA-N
MW448.98 g/mol
LogP4.31
Rot. Bonds3

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

1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea (PubChem CID 11568587) has the molecular formula C21H25ClN4O3S and a molecular weight of 448.98 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea
PubChem CID11568587
Molecular FormulaC21H25ClN4O3S
Molecular Weight448.98 g/mol
Exact Mass448.13
IUPAC Name1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C21H25ClN4O3S/c1-21(2,3)16-12-15(19(28)26-10-8-17(27)23-9-11-26)18(30-16)25-20(29)24-14-6-4-13(22)5-7-14/h4-7,12H,8-11H2,1-3H3,(H,23,27)(H2,24,25,29)
InChIKeyLQBNFRZCEVSSNL-UHFFFAOYSA-N
XLogP4.31
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.98
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea (CID 11568587) is 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea is CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2ccc(Cl)cc2)s1.
What is the InChIKey of 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea?
The InChIKey is LQBNFRZCEVSSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3S/c1-21(2,3)16-12-15(19(28)26-10-8-17(27)23-9-11-26)18(30-16)25-20(29)24-14-6-4-13(22)5-7-14/h4-7,12H,8-11H2,1-3H3,(H,23,27)(H2,24,25,29).
What are the key properties of 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea?
1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea has a molecular weight of 448.98 g/mol, XLogP of 4.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 11568587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).