(2-benzhydryl-2,9-diazaspiro[5.5]undecan-9-yl)-(thiadiazol-4-yl)methanone

C25H28N4OS — CID 3232951

IUPAC(2-benzhydryl-2,9-diazaspiro[5.5]undecan-9-yl)-(thiadiazol-4-yl)methanone
SMILESO=C(c1csnn1)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIInChI=1S/C25H28N4OS/c30-24(22-18-31-27-26-22)28-16-13-25(14-17-28)12-7-15-29(19-25)23(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,18,23H,7,12-17,19H2
InChIKeyXWQFNVMBBFVEFC-UHFFFAOYSA-N
MW432.59 g/mol
LogP4.65
Rot. Bonds4

About (2-benzhydryl-2,9-diazaspiro[5.5]undecan-9-yl)-(thiadiazol-4-yl)methanone

(2-benzhydryl-2,9-diazaspiro[5.5]undecan-9-yl)-(thiadiazol-4-yl)methanone (PubChem CID 3232951) has the molecular formula C25H28N4OS and a molecular weight of 432.59 g/mol. Its IUPAC name is (2-benzhydryl-2,9-diazaspiro[5.5]undecan-9-yl)-(thiadiazol-4-yl)methanone.

Molecular Properties

Compound Name(2-benzhydryl-2,9-diazaspiro[5.5]undecan-9-yl)-(thiadiazol-4-yl)methanone
PubChem CID3232951
Molecular FormulaC25H28N4OS
Molecular Weight432.59 g/mol
Exact Mass432.20
IUPAC Name(2-benzhydryl-2,9-diazaspiro[5.5]undecan-9-yl)-(thiadiazol-4-yl)methanone
SMILESO=C(c1csnn1)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIInChI=1S/C25H28N4OS/c30-24(22-18-31-27-26-22)28-16-13-25(14-17-28)12-7-15-29(19-25)23(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,18,23H,7,12-17,19H2
InChIKeyXWQFNVMBBFVEFC-UHFFFAOYSA-N
XLogP4.65
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-benzhydryl-2,9-diazaspiro[5.5]undecan-9-yl)-(thiadiazol-4-yl)methanone?
The IUPAC name of (2-benzhydryl-2,9-diazaspiro[5.5]undecan-9-yl)-(thiadiazol-4-yl)methanone (CID 3232951) is (2-benzhydryl-2,9-diazaspiro[5.5]undecan-9-yl)-(thiadiazol-4-yl)methanone.
What is the SMILES notation for (2-benzhydryl-2,9-diazaspiro[5.5]undecan-9-yl)-(thiadiazol-4-yl)methanone?
The canonical SMILES for (2-benzhydryl-2,9-diazaspiro[5.5]undecan-9-yl)-(thiadiazol-4-yl)methanone is O=C(c1csnn1)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1.
What is the InChIKey of (2-benzhydryl-2,9-diazaspiro[5.5]undecan-9-yl)-(thiadiazol-4-yl)methanone?
The InChIKey is XWQFNVMBBFVEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4OS/c30-24(22-18-31-27-26-22)28-16-13-25(14-17-28)12-7-15-29(19-25)23(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,18,23H,7,12-17,19H2.
What are the key properties of (2-benzhydryl-2,9-diazaspiro[5.5]undecan-9-yl)-(thiadiazol-4-yl)methanone?
(2-benzhydryl-2,9-diazaspiro[5.5]undecan-9-yl)-(thiadiazol-4-yl)methanone has a molecular weight of 432.59 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzhydryl-2,9-diazaspiro[5.5]undecan-9-yl)-(thiadiazol-4-yl)methanone is sourced from PubChem (CID 3232951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).