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

C21H24Cl2N4O3S — CID 57394214

IUPAC1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3,4-dichlorophenyl)urea
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C21H24Cl2N4O3S/c1-21(2,3)16-11-13(19(29)27-8-6-17(28)24-7-9-27)18(31-16)26-20(30)25-12-4-5-14(22)15(23)10-12/h4-5,10-11H,6-9H2,1-3H3,(H,24,28)(H2,25,26,30)
InChIKeyMACDNKLDMKLWQK-UHFFFAOYSA-N
MW483.42 g/mol
LogP4.96
Rot. Bonds3

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

1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3,4-dichlorophenyl)urea (PubChem CID 57394214) has the molecular formula C21H24Cl2N4O3S and a molecular weight of 483.42 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3,4-dichlorophenyl)urea
PubChem CID57394214
Molecular FormulaC21H24Cl2N4O3S
Molecular Weight483.42 g/mol
Exact Mass482.09
IUPAC Name1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3,4-dichlorophenyl)urea
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C21H24Cl2N4O3S/c1-21(2,3)16-11-13(19(29)27-8-6-17(28)24-7-9-27)18(31-16)26-20(30)25-12-4-5-14(22)15(23)10-12/h4-5,10-11H,6-9H2,1-3H3,(H,24,28)(H2,25,26,30)
InChIKeyMACDNKLDMKLWQK-UHFFFAOYSA-N
XLogP4.96
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.42
LogP ≤ 54.96
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-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3,4-dichlorophenyl)urea (CID 57394214) is 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3,4-dichlorophenyl)urea is CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1.
What is the InChIKey of 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3,4-dichlorophenyl)urea?
The InChIKey is MACDNKLDMKLWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O3S/c1-21(2,3)16-11-13(19(29)27-8-6-17(28)24-7-9-27)18(31-16)26-20(30)25-12-4-5-14(22)15(23)10-12/h4-5,10-11H,6-9H2,1-3H3,(H,24,28)(H2,25,26,30).
What are the key properties of 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3,4-dichlorophenyl)urea?
1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 483.42 g/mol, XLogP of 4.96, 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-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 57394214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).