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

C22H24ClN5O3S — CID 11612573

IUPAC1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-chloro-4-cyanophenyl)urea
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2ccc(C#N)cc2Cl)s1
InChIInChI=1S/C22H24ClN5O3S/c1-22(2,3)17-11-14(20(30)28-8-6-18(29)25-7-9-28)19(32-17)27-21(31)26-16-5-4-13(12-24)10-15(16)23/h4-5,10-11H,6-9H2,1-3H3,(H,25,29)(H2,26,27,31)
InChIKeyQMQOECAQCLFDFB-UHFFFAOYSA-N
MW473.99 g/mol
LogP4.18
Rot. Bonds3

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

1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-chloro-4-cyanophenyl)urea (PubChem CID 11612573) has the molecular formula C22H24ClN5O3S and a molecular weight of 473.99 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-chloro-4-cyanophenyl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-chloro-4-cyanophenyl)urea
PubChem CID11612573
Molecular FormulaC22H24ClN5O3S
Molecular Weight473.99 g/mol
Exact Mass473.13
IUPAC Name1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-chloro-4-cyanophenyl)urea
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2ccc(C#N)cc2Cl)s1
InChIInChI=1S/C22H24ClN5O3S/c1-22(2,3)17-11-14(20(30)28-8-6-18(29)25-7-9-28)19(32-17)27-21(31)26-16-5-4-13(12-24)10-15(16)23/h4-5,10-11H,6-9H2,1-3H3,(H,25,29)(H2,26,27,31)
InChIKeyQMQOECAQCLFDFB-UHFFFAOYSA-N
XLogP4.18
TPSA114.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.99
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-(2-chloro-4-cyanophenyl)urea?
The IUPAC name of 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-chloro-4-cyanophenyl)urea (CID 11612573) is 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-chloro-4-cyanophenyl)urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-chloro-4-cyanophenyl)urea?
The canonical SMILES for 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-chloro-4-cyanophenyl)urea is CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2ccc(C#N)cc2Cl)s1.
What is the InChIKey of 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-chloro-4-cyanophenyl)urea?
The InChIKey is QMQOECAQCLFDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3S/c1-22(2,3)17-11-14(20(30)28-8-6-18(29)25-7-9-28)19(32-17)27-21(31)26-16-5-4-13(12-24)10-15(16)23/h4-5,10-11H,6-9H2,1-3H3,(H,25,29)(H2,26,27,31).
What are the key properties of 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-chloro-4-cyanophenyl)urea?
1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-chloro-4-cyanophenyl)urea has a molecular weight of 473.99 g/mol, XLogP of 4.18, 3 rotatable bonds, 3 hydrogen bond donors, and 5 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-(2-chloro-4-cyanophenyl)urea is sourced from PubChem (CID 11612573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).