N-[6-(3-methylbutyl)-6-azaspiro[2.5]octan-2-yl]-N'-(1,3,4-thiadiazol-2-yl)butanediamide

C18H29N5O2S — CID 170502518

IUPACN-[6-(3-methylbutyl)-6-azaspiro[2.5]octan-2-yl]-N'-(1,3,4-thiadiazol-2-yl)butanediamide
SMILESCC(C)CCN1CCC2(CC1)CC2NC(=O)CCC(=O)Nc1nncs1
InChIInChI=1S/C18H29N5O2S/c1-13(2)5-8-23-9-6-18(7-10-23)11-14(18)20-15(24)3-4-16(25)21-17-22-19-12-26-17/h12-14H,3-11H2,1-2H3,(H,20,24)(H,21,22,25)
InChIKeyIQDMGRVSHXPBQJ-UHFFFAOYSA-N
MW379.53 g/mol
LogP2.27
Rot. Bonds8

About N-[6-(3-methylbutyl)-6-azaspiro[2.5]octan-2-yl]-N'-(1,3,4-thiadiazol-2-yl)butanediamide

N-[6-(3-methylbutyl)-6-azaspiro[2.5]octan-2-yl]-N'-(1,3,4-thiadiazol-2-yl)butanediamide (PubChem CID 170502518) has the molecular formula C18H29N5O2S and a molecular weight of 379.53 g/mol. Its IUPAC name is N-[6-(3-methylbutyl)-6-azaspiro[2.5]octan-2-yl]-N'-(1,3,4-thiadiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN-[6-(3-methylbutyl)-6-azaspiro[2.5]octan-2-yl]-N'-(1,3,4-thiadiazol-2-yl)butanediamide
PubChem CID170502518
Molecular FormulaC18H29N5O2S
Molecular Weight379.53 g/mol
Exact Mass379.20
IUPAC NameN-[6-(3-methylbutyl)-6-azaspiro[2.5]octan-2-yl]-N'-(1,3,4-thiadiazol-2-yl)butanediamide
SMILESCC(C)CCN1CCC2(CC1)CC2NC(=O)CCC(=O)Nc1nncs1
InChIInChI=1S/C18H29N5O2S/c1-13(2)5-8-23-9-6-18(7-10-23)11-14(18)20-15(24)3-4-16(25)21-17-22-19-12-26-17/h12-14H,3-11H2,1-2H3,(H,20,24)(H,21,22,25)
InChIKeyIQDMGRVSHXPBQJ-UHFFFAOYSA-N
XLogP2.27
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-N-(1,3,4-thiadiazol-2-yl)pentanamide
CID 44791054
2-methyl-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoate
CID 3580525
(2S)-2-ethyl-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid
CID 750504
N-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 140937031
N'-cycloheptyl-N'-methyl-N-(1,3,4-thiadiazol-2-yl)butanediamide
CID 56755534
3-methyl-4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide
CID 46995399
2-(4-methylsulfonylpiperazin-1-yl)-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 22200280
2-[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 95294975
2-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 95291335
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 22194063
(3S)-3-methyl-5-oxo-5-(1,3,4-thiadiazol-2-ylamino)pentanoate
CID 6924971
2-methoxy-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 19183970

Frequently Asked Questions

What is the IUPAC name of N-[6-(3-methylbutyl)-6-azaspiro[2.5]octan-2-yl]-N'-(1,3,4-thiadiazol-2-yl)butanediamide?
The IUPAC name of N-[6-(3-methylbutyl)-6-azaspiro[2.5]octan-2-yl]-N'-(1,3,4-thiadiazol-2-yl)butanediamide (CID 170502518) is N-[6-(3-methylbutyl)-6-azaspiro[2.5]octan-2-yl]-N'-(1,3,4-thiadiazol-2-yl)butanediamide.
What is the SMILES notation for N-[6-(3-methylbutyl)-6-azaspiro[2.5]octan-2-yl]-N'-(1,3,4-thiadiazol-2-yl)butanediamide?
The canonical SMILES for N-[6-(3-methylbutyl)-6-azaspiro[2.5]octan-2-yl]-N'-(1,3,4-thiadiazol-2-yl)butanediamide is CC(C)CCN1CCC2(CC1)CC2NC(=O)CCC(=O)Nc1nncs1.
What is the InChIKey of N-[6-(3-methylbutyl)-6-azaspiro[2.5]octan-2-yl]-N'-(1,3,4-thiadiazol-2-yl)butanediamide?
The InChIKey is IQDMGRVSHXPBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2S/c1-13(2)5-8-23-9-6-18(7-10-23)11-14(18)20-15(24)3-4-16(25)21-17-22-19-12-26-17/h12-14H,3-11H2,1-2H3,(H,20,24)(H,21,22,25).
What are the key properties of N-[6-(3-methylbutyl)-6-azaspiro[2.5]octan-2-yl]-N'-(1,3,4-thiadiazol-2-yl)butanediamide?
N-[6-(3-methylbutyl)-6-azaspiro[2.5]octan-2-yl]-N'-(1,3,4-thiadiazol-2-yl)butanediamide has a molecular weight of 379.53 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-methylbutyl)-6-azaspiro[2.5]octan-2-yl]-N'-(1,3,4-thiadiazol-2-yl)butanediamide is sourced from PubChem (CID 170502518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).