formic acid;2-methyl-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-4-ol

C16H28N4O3S — CID 172912332

IUPACformic acid;2-methyl-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-4-ol
SMILESCC(C)c1nnc(N2CCC3(CC2)CC(O)CN(C)C3)s1.O=CO
InChIInChI=1S/C15H26N4OS.CH2O2/c1-11(2)13-16-17-14(21-13)19-6-4-15(5-7-19)8-12(20)9-18(3)10-15;2-1-3/h11-12,20H,4-10H2,1-3H3;1H,(H,2,3)
InChIKeyDCQOSDASUDJCFW-UHFFFAOYSA-N
MW356.49 g/mol
LogP1.65
Rot. Bonds2

About formic acid;2-methyl-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-4-ol

formic acid;2-methyl-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-4-ol (PubChem CID 172912332) has the molecular formula C16H28N4O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is formic acid;2-methyl-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-4-ol.

Molecular Properties

Compound Nameformic acid;2-methyl-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-4-ol
PubChem CID172912332
Molecular FormulaC16H28N4O3S
Molecular Weight356.49 g/mol
Exact Mass356.19
IUPAC Nameformic acid;2-methyl-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-4-ol
SMILESCC(C)c1nnc(N2CCC3(CC2)CC(O)CN(C)C3)s1.O=CO
InChIInChI=1S/C15H26N4OS.CH2O2/c1-11(2)13-16-17-14(21-13)19-6-4-15(5-7-19)8-12(20)9-18(3)10-15;2-1-3/h11-12,20H,4-10H2,1-3H3;1H,(H,2,3)
InChIKeyDCQOSDASUDJCFW-UHFFFAOYSA-N
XLogP1.65
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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CID 70742415
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CID 97190831
(4aS,8aS)-7-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
CID 72879906
(3R,4R)-4-cyclobutyl-3-methyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidin-4-ol
CID 70721674
2-methyl-4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,4-thiazinane 1,1-dioxide
CID 133474518
2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole
CID 133448620
[1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanesulfonamide
CID 136514994
N-tert-butyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 155799761
2,6-dimethyl-4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)morpholine
CID 133365832
ethyl 1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxylate
CID 133365960
2-propan-2-yl-5-(3-prop-2-enoxypyrrolidin-1-yl)-1,3,4-thiadiazole
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Frequently Asked Questions

What is the IUPAC name of formic acid;2-methyl-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-4-ol?
The IUPAC name of formic acid;2-methyl-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-4-ol (CID 172912332) is formic acid;2-methyl-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-4-ol.
What is the SMILES notation for formic acid;2-methyl-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-4-ol?
The canonical SMILES for formic acid;2-methyl-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-4-ol is CC(C)c1nnc(N2CCC3(CC2)CC(O)CN(C)C3)s1.O=CO.
What is the InChIKey of formic acid;2-methyl-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-4-ol?
The InChIKey is DCQOSDASUDJCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4OS.CH2O2/c1-11(2)13-16-17-14(21-13)19-6-4-15(5-7-19)8-12(20)9-18(3)10-15;2-1-3/h11-12,20H,4-10H2,1-3H3;1H,(H,2,3).
What are the key properties of formic acid;2-methyl-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-4-ol?
formic acid;2-methyl-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-4-ol has a molecular weight of 356.49 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-methyl-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-4-ol is sourced from PubChem (CID 172912332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).