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

C22H28N4O3S — CID 57395979

IUPAC1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)CC2)c1
InChIInChI=1S/C22H28N4O3S/c1-14-6-5-7-15(12-14)24-21(29)25-19-16(13-17(30-19)22(2,3)4)20(28)26-10-8-18(27)23-9-11-26/h5-7,12-13H,8-11H2,1-4H3,(H,23,27)(H2,24,25,29)
InChIKeyGCUKFYHJNICDDP-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.96
Rot. Bonds3

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

1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3-methylphenyl)urea (PubChem CID 57395979) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3-methylphenyl)urea
PubChem CID57395979
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)CC2)c1
InChIInChI=1S/C22H28N4O3S/c1-14-6-5-7-15(12-14)24-21(29)25-19-16(13-17(30-19)22(2,3)4)20(28)26-10-8-18(27)23-9-11-26/h5-7,12-13H,8-11H2,1-4H3,(H,23,27)(H2,24,25,29)
InChIKeyGCUKFYHJNICDDP-UHFFFAOYSA-N
XLogP3.96
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3-methylphenyl)urea with MolForge

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Related Compounds

2-(Carbamoylamino)-5-Phenyl-N-[(3s)-Piperidin-3-Yl]thiophene-3-Carboxamide
CID 11313946
1-{5-Tert-Butyl-3-[(5-Oxo-1,4-Diazepan-1-Yl)carbonyl]thiophen-2-Yl}-3-Naphthalen-1-Ylurea
CID 11605092
1-[5-Tert-Butyl-3-({4-[2-(Dimethylamino)ethyl]-5-Oxo-1,4-Diazepan-1-Yl}carbonyl)thiophen-2-Yl]-3-(2,3-Dichlorophenyl)urea
CID 53384644
5-[2-(3-Aminophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide
CID 25137998
5-[2-(3-Benzamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide
CID 25138002
2-(Carbamoylamino)-5-[2-(3-acetamidophenyl)ethynyl]thiophene-3-carboxamide
CID 25138003
1-(5-Tert-butyl-2-(methylcarbamoyl)thiophen-3-yl)-3-p-tolylurea
CID 9884589
5-tert-Butyl-3-[3-(4-ethyl-phenyl)-ureido]-thiophene-2-carboxylic acid methylamide
CID 9946941
5-tert-Butyl-3-[3-(4-isopropyl-phenyl)-ureido]-thiophene-2-carboxylic acid methylamide
CID 10177372
(S)-1-(5-(4-fluorophenyl)-3-(piperidin-3-ylcarbamoyl)thiophen-2-yl)urea
CID 11349000
1-[5-Tert-butyl-3-(3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-naphthalen-2-ylurea
CID 11532502
1-[5-Tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3-chlorophenyl)urea
CID 11546846

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-methylphenyl)urea?
The IUPAC name of 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3-methylphenyl)urea (CID 57395979) is 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)CC2)c1.
What is the InChIKey of 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3-methylphenyl)urea?
The InChIKey is GCUKFYHJNICDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-14-6-5-7-15(12-14)24-21(29)25-19-16(13-17(30-19)22(2,3)4)20(28)26-10-8-18(27)23-9-11-26/h5-7,12-13H,8-11H2,1-4H3,(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-(3-methylphenyl)urea?
1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3-methylphenyl)urea has a molecular weight of 428.56 g/mol, XLogP of 3.96, 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-methylphenyl)urea is sourced from PubChem (CID 57395979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).