8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide

C25H35N3O2S — CID 3860223

IUPAC8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
SMILESO=C(CC1Cc2ccccc2C1)N1CCC2(CC1)CCN(C(=S)NCC1CCCO1)C2
InChIInChI=1S/C25H35N3O2S/c29-23(16-19-14-20-4-1-2-5-21(20)15-19)27-10-7-25(8-11-27)9-12-28(18-25)24(31)26-17-22-6-3-13-30-22/h1-2,4-5,19,22H,3,6-18H2,(H,26,31)
InChIKeySNZBCDHPBDYSGT-UHFFFAOYSA-N
MW441.64 g/mol
LogP3.16
Rot. Bonds4

About 8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide

8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide (PubChem CID 3860223) has the molecular formula C25H35N3O2S and a molecular weight of 441.64 g/mol. Its IUPAC name is 8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide.

Molecular Properties

Compound Name8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
PubChem CID3860223
Molecular FormulaC25H35N3O2S
Molecular Weight441.64 g/mol
Exact Mass441.24
IUPAC Name8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
SMILESO=C(CC1Cc2ccccc2C1)N1CCC2(CC1)CCN(C(=S)NCC1CCCO1)C2
InChIInChI=1S/C25H35N3O2S/c29-23(16-19-14-20-4-1-2-5-21(20)15-19)27-10-7-25(8-11-27)9-12-28(18-25)24(31)26-17-22-6-3-13-30-22/h1-2,4-5,19,22H,3,6-18H2,(H,26,31)
InChIKeySNZBCDHPBDYSGT-UHFFFAOYSA-N
XLogP3.16
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.64
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-oxo-2-[2-(oxolan-2-ylmethylcarbamothioyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]furan-2-carboxamide
CID 3379503
N-cyclohexyl-8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3722675
8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3780697
8-(4-ethoxybenzoyl)-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3672245
N-(oxolan-2-ylmethyl)-8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3752492
4-cyano-N-(oxolan-2-ylmethyl)-4-phenylpiperidine-1-carbothioamide
CID 44757206
N-[[(2R)-oxolan-2-yl]methyl]-4-phenylpiperazin-4-ium-1-carbothioamide
CID 6951956
2-(2,3-dihydro-1H-inden-2-yl)-1-[(3R)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 97418076
2-cyclopentyl-1-[9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
CID 131654189
2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 124756613
4-(4-acetylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 2957974
4-(4-chlorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide
CID 3223581

Frequently Asked Questions

What is the IUPAC name of 8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The IUPAC name of 8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide (CID 3860223) is 8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide.
What is the SMILES notation for 8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The canonical SMILES for 8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide is O=C(CC1Cc2ccccc2C1)N1CCC2(CC1)CCN(C(=S)NCC1CCCO1)C2.
What is the InChIKey of 8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The InChIKey is SNZBCDHPBDYSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2S/c29-23(16-19-14-20-4-1-2-5-21(20)15-19)27-10-7-25(8-11-27)9-12-28(18-25)24(31)26-17-22-6-3-13-30-22/h1-2,4-5,19,22H,3,6-18H2,(H,26,31).
What are the key properties of 8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide has a molecular weight of 441.64 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide is sourced from PubChem (CID 3860223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).