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

C25H34N4O3S — CID 58679415

IUPAC1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-tert-butylphenyl)urea
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2ccccc2C(C)(C)C)s1
InChIInChI=1S/C25H34N4O3S/c1-24(2,3)17-9-7-8-10-18(17)27-23(32)28-21-16(15-19(33-21)25(4,5)6)22(31)29-13-11-20(30)26-12-14-29/h7-10,15H,11-14H2,1-6H3,(H,26,30)(H2,27,28,32)
InChIKeyQCKCRHKVDMSADM-UHFFFAOYSA-N
MW470.64 g/mol
LogP4.95
Rot. Bonds3

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

1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-tert-butylphenyl)urea (PubChem CID 58679415) has the molecular formula C25H34N4O3S and a molecular weight of 470.64 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-tert-butylphenyl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-tert-butylphenyl)urea
PubChem CID58679415
Molecular FormulaC25H34N4O3S
Molecular Weight470.64 g/mol
Exact Mass470.24
IUPAC Name1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-tert-butylphenyl)urea
SMILESCC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2ccccc2C(C)(C)C)s1
InChIInChI=1S/C25H34N4O3S/c1-24(2,3)17-9-7-8-10-18(17)27-23(32)28-21-16(15-19(33-21)25(4,5)6)22(31)29-13-11-20(30)26-12-14-29/h7-10,15H,11-14H2,1-6H3,(H,26,30)(H2,27,28,32)
InChIKeyQCKCRHKVDMSADM-UHFFFAOYSA-N
XLogP4.95
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 54.95
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-(2-tert-butylphenyl)urea with MolForge

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Related Compounds

1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-propan-2-ylphenyl)urea
CID 58679189
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-chloro-4-cyanophenyl)urea
CID 58679370
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
2-[4-[5-tert-butyl-2-[[2-(trifluoromethyl)phenyl]carbamoylamino]thiophene-3-carbonyl]-3-ethyl-3-methyl-2-oxopiperazin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 58679175
1-[5-tert-butyl-3-(morpholine-4-carbonyl)thiophen-2-yl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 11712726
3-oxo-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 60765025
N-[3-(5-oxo-1,4-diazepane-1-carbonyl)phenyl]acetamide
CID 62044906
1-[4-(ethylamino)-3-methylbenzoyl]-1,4-diazepan-5-one
CID 63211499
1-(2-methylquinoline-4-carbonyl)-1,4-diazepan-5-one
CID 62045092

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-tert-butylphenyl)urea?
The IUPAC name of 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-tert-butylphenyl)urea (CID 58679415) is 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-tert-butylphenyl)urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-tert-butylphenyl)urea?
The canonical SMILES for 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-tert-butylphenyl)urea is CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2ccccc2C(C)(C)C)s1.
What is the InChIKey of 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-tert-butylphenyl)urea?
The InChIKey is QCKCRHKVDMSADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3S/c1-24(2,3)17-9-7-8-10-18(17)27-23(32)28-21-16(15-19(33-21)25(4,5)6)22(31)29-13-11-20(30)26-12-14-29/h7-10,15H,11-14H2,1-6H3,(H,26,30)(H2,27,28,32).
What are the key properties of 1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-tert-butylphenyl)urea?
1-[5-tert-butyl-3-(5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-(2-tert-butylphenyl)urea has a molecular weight of 470.64 g/mol, XLogP of 4.95, 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-(2-tert-butylphenyl)urea is sourced from PubChem (CID 58679415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).