(4-methylthiadiazol-5-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone

C16H20N4O3S3 — CID 5018641

IUPAC(4-methylthiadiazol-5-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
SMILESCc1nnsc1C(=O)N1CCC2(CCN(S(=O)(=O)c3cccs3)CC2)C1
InChIInChI=1S/C16H20N4O3S3/c1-12-14(25-18-17-12)15(21)19-7-4-16(11-19)5-8-20(9-6-16)26(22,23)13-3-2-10-24-13/h2-3,10H,4-9,11H2,1H3
InChIKeyPCZVFOKTXXEPHA-UHFFFAOYSA-N
MW412.56 g/mol
LogP2.23
Rot. Bonds3

About (4-methylthiadiazol-5-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone

(4-methylthiadiazol-5-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone (PubChem CID 5018641) has the molecular formula C16H20N4O3S3 and a molecular weight of 412.56 g/mol. Its IUPAC name is (4-methylthiadiazol-5-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone.

Molecular Properties

Compound Name(4-methylthiadiazol-5-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
PubChem CID5018641
Molecular FormulaC16H20N4O3S3
Molecular Weight412.56 g/mol
Exact Mass412.07
IUPAC Name(4-methylthiadiazol-5-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
SMILESCc1nnsc1C(=O)N1CCC2(CCN(S(=O)(=O)c3cccs3)CC2)C1
InChIInChI=1S/C16H20N4O3S3/c1-12-14(25-18-17-12)15(21)19-7-4-16(11-19)5-8-20(9-6-16)26(22,23)13-3-2-10-24-13/h2-3,10H,4-9,11H2,1H3
InChIKeyPCZVFOKTXXEPHA-UHFFFAOYSA-N
XLogP2.23
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-methylthiadiazol-5-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone?
The IUPAC name of (4-methylthiadiazol-5-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone (CID 5018641) is (4-methylthiadiazol-5-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone.
What is the SMILES notation for (4-methylthiadiazol-5-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone?
The canonical SMILES for (4-methylthiadiazol-5-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone is Cc1nnsc1C(=O)N1CCC2(CCN(S(=O)(=O)c3cccs3)CC2)C1.
What is the InChIKey of (4-methylthiadiazol-5-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone?
The InChIKey is PCZVFOKTXXEPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S3/c1-12-14(25-18-17-12)15(21)19-7-4-16(11-19)5-8-20(9-6-16)26(22,23)13-3-2-10-24-13/h2-3,10H,4-9,11H2,1H3.
What are the key properties of (4-methylthiadiazol-5-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone?
(4-methylthiadiazol-5-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone has a molecular weight of 412.56 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylthiadiazol-5-yl)-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)methanone is sourced from PubChem (CID 5018641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).