(6R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one

C14H23N5OS — CID 98805016

IUPAC(6R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCCc1nnc(N2CCN(C)[C@]3(CCNC(=O)CC3)C2)s1
InChIInChI=1S/C14H23N5OS/c1-3-12-16-17-13(21-12)19-9-8-18(2)14(10-19)5-4-11(20)15-7-6-14/h3-10H2,1-2H3,(H,15,20)/t14-/m1/s1
InChIKeyCXPOCKAVAVWIJZ-CQSZACIVSA-N
MW309.44 g/mol
LogP0.89
Rot. Bonds2

About (6R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one

(6R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 98805016) has the molecular formula C14H23N5OS and a molecular weight of 309.44 g/mol. Its IUPAC name is (6R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name(6R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID98805016
Molecular FormulaC14H23N5OS
Molecular Weight309.44 g/mol
Exact Mass309.16
IUPAC Name(6R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCCc1nnc(N2CCN(C)[C@]3(CCNC(=O)CC3)C2)s1
InChIInChI=1S/C14H23N5OS/c1-3-12-16-17-13(21-12)19-9-8-18(2)14(10-19)5-4-11(20)15-7-6-14/h3-10H2,1-2H3,(H,15,20)/t14-/m1/s1
InChIKeyCXPOCKAVAVWIJZ-CQSZACIVSA-N
XLogP0.89
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of (6R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 98805016) is (6R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for (6R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for (6R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one is CCc1nnc(N2CCN(C)[C@]3(CCNC(=O)CC3)C2)s1.
What is the InChIKey of (6R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is CXPOCKAVAVWIJZ-CQSZACIVSA-N. The full InChI is InChI=1S/C14H23N5OS/c1-3-12-16-17-13(21-12)19-9-8-18(2)14(10-19)5-4-11(20)15-7-6-14/h3-10H2,1-2H3,(H,15,20)/t14-/m1/s1.
What are the key properties of (6R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
(6R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 309.44 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 98805016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).