3-tert-butyl-5-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole

C15H21ClN4O2S3 — CID 133493672

IUPAC3-tert-butyl-5-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole
SMILESCC(C)(C)c1nsc(N2CCCN(S(=O)(=O)c3ccc(Cl)s3)CC2)n1
InChIInChI=1S/C15H21ClN4O2S3/c1-15(2,3)13-17-14(24-18-13)19-7-4-8-20(10-9-19)25(21,22)12-6-5-11(16)23-12/h5-6H,4,7-10H2,1-3H3
InChIKeyXXFCMKLJWJBTGL-UHFFFAOYSA-N
MW421.01 g/mol
LogP3.45
Rot. Bonds3

About 3-tert-butyl-5-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole

3-tert-butyl-5-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole (PubChem CID 133493672) has the molecular formula C15H21ClN4O2S3 and a molecular weight of 421.01 g/mol. Its IUPAC name is 3-tert-butyl-5-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole
PubChem CID133493672
Molecular FormulaC15H21ClN4O2S3
Molecular Weight421.01 g/mol
Exact Mass420.05
IUPAC Name3-tert-butyl-5-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole
SMILESCC(C)(C)c1nsc(N2CCCN(S(=O)(=O)c3ccc(Cl)s3)CC2)n1
InChIInChI=1S/C15H21ClN4O2S3/c1-15(2,3)13-17-14(24-18-13)19-7-4-8-20(10-9-19)25(21,22)12-6-5-11(16)23-12/h5-6H,4,7-10H2,1-3H3
InChIKeyXXFCMKLJWJBTGL-UHFFFAOYSA-N
XLogP3.45
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.01
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-tert-butyl-5-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole with MolForge

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Related Compounds

1-(5-chlorothiophen-2-yl)sulfonylazepane
CID 775842
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2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole
CID 16938235
1-(5-chlorothiophen-2-yl)sulfonyl-4-(6-fluoro-2-pyridinyl)piperazine
CID 60563458
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile
CID 60676123
[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 133498907
1-(5-chlorothiophen-2-yl)sulfonyl-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 19684944
1-(5-chlorothiophen-2-yl)sulfonyl-4-(4-ethylphenyl)piperazine
CID 113075957
8-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]sulfonylquinoline
CID 19684943
5-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
CID 99817449
4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methyl-2-propan-2-ylpyrimidine
CID 26539789
3-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile
CID 133360763

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-tert-butyl-5-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole (CID 133493672) is 3-tert-butyl-5-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-tert-butyl-5-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-tert-butyl-5-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole is CC(C)(C)c1nsc(N2CCCN(S(=O)(=O)c3ccc(Cl)s3)CC2)n1.
What is the InChIKey of 3-tert-butyl-5-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The InChIKey is XXFCMKLJWJBTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O2S3/c1-15(2,3)13-17-14(24-18-13)19-7-4-8-20(10-9-19)25(21,22)12-6-5-11(16)23-12/h5-6H,4,7-10H2,1-3H3.
What are the key properties of 3-tert-butyl-5-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
3-tert-butyl-5-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole has a molecular weight of 421.01 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 133493672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).