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

C24H32N4O3S — CID 58679189

IUPAC1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-propan-2-ylphenyl)urea
SMILESCC(C)c1ccccc1NC(=O)Nc1sc(C(C)(C)C)cc1C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C24H32N4O3S/c1-15(2)16-8-6-7-9-18(16)26-23(31)27-21-17(14-19(32-21)24(3,4)5)22(30)28-12-10-20(29)25-11-13-28/h6-9,14-15H,10-13H2,1-5H3,(H,25,29)(H2,26,27,31)
InChIKeyMEWXXUHXWSSSTM-UHFFFAOYSA-N
MW456.61 g/mol
LogP4.78
Rot. Bonds4

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

1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-propan-2-ylphenyl)urea (PubChem CID 58679189) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-propan-2-ylphenyl)urea
PubChem CID58679189
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC Name1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-propan-2-ylphenyl)urea
SMILESCC(C)c1ccccc1NC(=O)Nc1sc(C(C)(C)C)cc1C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C24H32N4O3S/c1-15(2)16-8-6-7-9-18(16)26-23(31)27-21-17(14-19(32-21)24(3,4)5)22(30)28-12-10-20(29)25-11-13-28/h6-9,14-15H,10-13H2,1-5H3,(H,25,29)(H2,26,27,31)
InChIKeyMEWXXUHXWSSSTM-UHFFFAOYSA-N
XLogP4.78
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-tert-butylphenyl)urea
CID 58679415
1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2,3-dichloro-4-methylphenyl)urea
CID 58679438
1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(3,5-difluorophenyl)urea
CID 58679294
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
2-[4-[5-tert-butyl-2-[(2,3-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 58679317
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-benzothiophene-3-carbonyl)-1,4-diazepan-5-one
CID 55153408
1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrole-3-carbonyl]-1,4-diazepan-5-one
CID 95589832
1-[5-tert-butyl-3-(morpholine-4-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 11712726
piperazin-1-yl-(2-propan-2-ylphenyl)methanone
CID 82510229
5-oxo-N-(2-propan-2-ylphenyl)pyrrolidine-2-carboxamide
CID 42909016
N-[3-(5-oxo-1,4-diazepane-1-carbonyl)phenyl]acetamide
CID 62044906

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-propan-2-ylphenyl)urea?
The IUPAC name of 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-propan-2-ylphenyl)urea (CID 58679189) is 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-propan-2-ylphenyl)urea is CC(C)c1ccccc1NC(=O)Nc1sc(C(C)(C)C)cc1C(=O)N1CCNC(=O)CC1.
What is the InChIKey of 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-propan-2-ylphenyl)urea?
The InChIKey is MEWXXUHXWSSSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-15(2)16-8-6-7-9-18(16)26-23(31)27-21-17(14-19(32-21)24(3,4)5)22(30)28-12-10-20(29)25-11-13-28/h6-9,14-15H,10-13H2,1-5H3,(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-propan-2-ylphenyl)urea?
1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-propan-2-ylphenyl)urea has a molecular weight of 456.61 g/mol, XLogP of 4.78, 4 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-(2-propan-2-ylphenyl)urea is sourced from PubChem (CID 58679189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).