13-acetyl-3-ethyl-9-(thiadiazole-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C18H25N5O3S — CID 131687553

IUPAC13-acetyl-3-ethyl-9-(thiadiazole-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CCC2(CN(C(C)=O)CC23CCN(C(=O)c2csnn2)CC3)C1=O
InChIInChI=1S/C18H25N5O3S/c1-3-21-9-6-18(16(21)26)12-23(13(2)24)11-17(18)4-7-22(8-5-17)15(25)14-10-27-20-19-14/h10H,3-9,11-12H2,1-2H3
InChIKeyRFZIEGLSBJDFOO-UHFFFAOYSA-N
MW391.50 g/mol
LogP0.86
Rot. Bonds2

About 13-acetyl-3-ethyl-9-(thiadiazole-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

13-acetyl-3-ethyl-9-(thiadiazole-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 131687553) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is 13-acetyl-3-ethyl-9-(thiadiazole-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name13-acetyl-3-ethyl-9-(thiadiazole-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID131687553
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name13-acetyl-3-ethyl-9-(thiadiazole-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CCC2(CN(C(C)=O)CC23CCN(C(=O)c2csnn2)CC3)C1=O
InChIInChI=1S/C18H25N5O3S/c1-3-21-9-6-18(16(21)26)12-23(13(2)24)11-17(18)4-7-22(8-5-17)15(25)14-10-27-20-19-14/h10H,3-9,11-12H2,1-2H3
InChIKeyRFZIEGLSBJDFOO-UHFFFAOYSA-N
XLogP0.86
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

13-acetyl-3-ethyl-9-(furan-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131656140
(5S)-13-acetyl-3-ethyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360523
4-ethyl-1-(thiadiazole-4-carbonyl)piperidine-4-carboxylic acid
CID 65214766
(5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(pyridine-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 97360621
1,4-dimethyl-9-(thiadiazole-4-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97398682
1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiadiazol-4-yl)methanone
CID 47325499
(5R)-13-acetyl-3-ethyl-9-[(5-methylfuran-2-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360526
(5R)-3-ethyl-9-(furan-2-carbonyl)-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 97360616
(3-ethyl-1-oxa-7-azaspiro[4.4]nonan-7-yl)-(thiadiazol-4-yl)methanone
CID 131687649
9-benzoyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079098
13-acetyl-3-ethyl-9-[(5-methylfuran-2-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155837714
3-ethyl-13-(2-methoxyethyl)-9-(pyridine-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134074528

Frequently Asked Questions

What is the IUPAC name of 13-acetyl-3-ethyl-9-(thiadiazole-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of 13-acetyl-3-ethyl-9-(thiadiazole-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 131687553) is 13-acetyl-3-ethyl-9-(thiadiazole-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for 13-acetyl-3-ethyl-9-(thiadiazole-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for 13-acetyl-3-ethyl-9-(thiadiazole-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is CCN1CCC2(CN(C(C)=O)CC23CCN(C(=O)c2csnn2)CC3)C1=O.
What is the InChIKey of 13-acetyl-3-ethyl-9-(thiadiazole-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is RFZIEGLSBJDFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-3-21-9-6-18(16(21)26)12-23(13(2)24)11-17(18)4-7-22(8-5-17)15(25)14-10-27-20-19-14/h10H,3-9,11-12H2,1-2H3.
What are the key properties of 13-acetyl-3-ethyl-9-(thiadiazole-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
13-acetyl-3-ethyl-9-(thiadiazole-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 391.50 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-acetyl-3-ethyl-9-(thiadiazole-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 131687553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).