2-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C25H27ClN4O5S — CID 68637725

IUPAC2-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cc(NC(=O)C2(NC(=O)c3ccc(Cl)s3)CC3CCC2O3)ccc1C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C25H27ClN4O5S/c1-14-12-15(2-4-17(14)23(33)30-10-8-21(31)27-9-11-30)28-24(34)25(13-16-3-6-19(25)35-16)29-22(32)18-5-7-20(26)36-18/h2,4-5,7,12,16,19H,3,6,8-11,13H2,1H3,(H,27,31)(H,28,34)(H,29,32)
InChIKeyQWNFSSCLUAVRKU-UHFFFAOYSA-N
MW531.03 g/mol
LogP2.73
Rot. Bonds5

About 2-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

2-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 68637725) has the molecular formula C25H27ClN4O5S and a molecular weight of 531.03 g/mol. Its IUPAC name is 2-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name2-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID68637725
Molecular FormulaC25H27ClN4O5S
Molecular Weight531.03 g/mol
Exact Mass530.14
IUPAC Name2-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cc(NC(=O)C2(NC(=O)c3ccc(Cl)s3)CC3CCC2O3)ccc1C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C25H27ClN4O5S/c1-14-12-15(2-4-17(14)23(33)30-10-8-21(31)27-9-11-30)28-24(34)25(13-16-3-6-19(25)35-16)29-22(32)18-5-7-20(26)36-18/h2,4-5,7,12,16,19H,3,6,8-11,13H2,1H3,(H,27,31)(H,28,34)(H,29,32)
InChIKeyQWNFSSCLUAVRKU-UHFFFAOYSA-N
XLogP2.73
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.03
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

5-chloro-N-[2-methyl-1-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 58774368
(5-chlorothiophen-2-yl) N-[2-[[4-(4-acetylpiperazine-1-carbonyl)-3-chlorophenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate
CID 91376764
5-chloro-N-[2-methyl-1-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 58774405
2-methyl-4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 63003774
5-chloro-N-[1-[4-(3-hydroxypiperidine-1-carbonyl)-3-methylanilino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 58774410
1-(2-chlorofuran-3-carbonyl)-1,4-diazepan-5-one
CID 106686783
1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one
CID 55027869
1-acetyl-4-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]piperidine-4-carboxamide
CID 69055139
5-chloro-N-[3,4-dimethoxy-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)carbamoyl]cyclopentyl]thiophene-2-carboxamide
CID 15951233
1-(5-amino-2,4-dimethylbenzoyl)-1,4-diazepan-5-one
CID 102705540
3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]oxolane-3-carboxamide
CID 68637675
5-chloro-N-[1-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 70333175

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 2-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 68637725) is 2-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 2-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 2-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Cc1cc(NC(=O)C2(NC(=O)c3ccc(Cl)s3)CC3CCC2O3)ccc1C(=O)N1CCNC(=O)CC1.
What is the InChIKey of 2-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is QWNFSSCLUAVRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O5S/c1-14-12-15(2-4-17(14)23(33)30-10-8-21(31)27-9-11-30)28-24(34)25(13-16-3-6-19(25)35-16)29-22(32)18-5-7-20(26)36-18/h2,4-5,7,12,16,19H,3,6,8-11,13H2,1H3,(H,27,31)(H,28,34)(H,29,32).
What are the key properties of 2-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
2-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 531.03 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 68637725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).