[9-(1H-imidazol-2-ylmethyl)-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol

C19H28N4OS — CID 74233512

IUPAC[9-(1H-imidazol-2-ylmethyl)-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol
SMILESOCC1CN(Cc2ccsc2)CCC12CCN(Cc1ncc[nH]1)CC2
InChIInChI=1S/C19H28N4OS/c24-14-17-12-23(11-16-1-10-25-15-16)9-4-19(17)2-7-22(8-3-19)13-18-20-5-6-21-18/h1,5-6,10,15,17,24H,2-4,7-9,11-14H2,(H,20,21)
InChIKeyNSNOKIUANUENQI-UHFFFAOYSA-N
MW360.53 g/mol
LogP2.57
Rot. Bonds5

About [9-(1H-imidazol-2-ylmethyl)-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol

[9-(1H-imidazol-2-ylmethyl)-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol (PubChem CID 74233512) has the molecular formula C19H28N4OS and a molecular weight of 360.53 g/mol. Its IUPAC name is [9-(1H-imidazol-2-ylmethyl)-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol.

Molecular Properties

Compound Name[9-(1H-imidazol-2-ylmethyl)-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol
PubChem CID74233512
Molecular FormulaC19H28N4OS
Molecular Weight360.53 g/mol
Exact Mass360.20
IUPAC Name[9-(1H-imidazol-2-ylmethyl)-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol
SMILESOCC1CN(Cc2ccsc2)CCC12CCN(Cc1ncc[nH]1)CC2
InChIInChI=1S/C19H28N4OS/c24-14-17-12-23(11-16-1-10-25-15-16)9-4-19(17)2-7-22(8-3-19)13-18-20-5-6-21-18/h1,5-6,10,15,17,24H,2-4,7-9,11-14H2,(H,20,21)
InChIKeyNSNOKIUANUENQI-UHFFFAOYSA-N
XLogP2.57
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 22495756
[(3R)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methanol
CID 129367813
1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
CID 62916311
(4S)-4-(methoxymethyl)-8-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane
CID 124796710
[2-benzyl-8-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-4-yl]methanol
CID 176970640
1-pyrimidin-2-yl-7-(thiophen-3-ylmethyl)-1,7-diazaspiro[3.5]nonane
CID 97399235
1-(thiophen-3-ylmethyl)azetidine
CID 131087701
2-[[2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole
CID 97370008
4-(methoxymethyl)-2-(thiophen-2-ylmethyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane
CID 131660669
[9-[(3-methylimidazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol
CID 74251018
2-[1-(thiophen-3-ylmethyl)piperidin-4-yl]ethanol
CID 121200335

Frequently Asked Questions

What is the IUPAC name of [9-(1H-imidazol-2-ylmethyl)-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol?
The IUPAC name of [9-(1H-imidazol-2-ylmethyl)-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol (CID 74233512) is [9-(1H-imidazol-2-ylmethyl)-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol.
What is the SMILES notation for [9-(1H-imidazol-2-ylmethyl)-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol?
The canonical SMILES for [9-(1H-imidazol-2-ylmethyl)-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol is OCC1CN(Cc2ccsc2)CCC12CCN(Cc1ncc[nH]1)CC2.
What is the InChIKey of [9-(1H-imidazol-2-ylmethyl)-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol?
The InChIKey is NSNOKIUANUENQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS/c24-14-17-12-23(11-16-1-10-25-15-16)9-4-19(17)2-7-22(8-3-19)13-18-20-5-6-21-18/h1,5-6,10,15,17,24H,2-4,7-9,11-14H2,(H,20,21).
What are the key properties of [9-(1H-imidazol-2-ylmethyl)-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol?
[9-(1H-imidazol-2-ylmethyl)-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol has a molecular weight of 360.53 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(1H-imidazol-2-ylmethyl)-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol is sourced from PubChem (CID 74233512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).