[9-[(3-methylimidazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol

C19H29N5OS — CID 74251018

IUPAC[9-[(3-methylimidazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol
SMILESCn1cncc1CN1CCC2(CC1)CCN(Cc1cscn1)CC2CO
InChIInChI=1S/C19H29N5OS/c1-22-14-20-8-18(22)11-23-5-2-19(3-6-23)4-7-24(9-16(19)12-25)10-17-13-26-15-21-17/h8,13-16,25H,2-7,9-12H2,1H3
InChIKeyDFMLSAXMKAMWSK-UHFFFAOYSA-N
MW375.54 g/mol
LogP1.97
Rot. Bonds5

About [9-[(3-methylimidazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol

[9-[(3-methylimidazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol (PubChem CID 74251018) has the molecular formula C19H29N5OS and a molecular weight of 375.54 g/mol. Its IUPAC name is [9-[(3-methylimidazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol.

Molecular Properties

Compound Name[9-[(3-methylimidazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol
PubChem CID74251018
Molecular FormulaC19H29N5OS
Molecular Weight375.54 g/mol
Exact Mass375.21
IUPAC Name[9-[(3-methylimidazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol
SMILESCn1cncc1CN1CCC2(CC1)CCN(Cc1cscn1)CC2CO
InChIInChI=1S/C19H29N5OS/c1-22-14-20-8-18(22)11-23-5-2-19(3-6-23)4-7-24(9-16(19)12-25)10-17-13-26-15-21-17/h8,13-16,25H,2-7,9-12H2,1H3
InChIKeyDFMLSAXMKAMWSK-UHFFFAOYSA-N
XLogP1.97
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [9-[(3-methylimidazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol?
The IUPAC name of [9-[(3-methylimidazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol (CID 74251018) is [9-[(3-methylimidazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol.
What is the SMILES notation for [9-[(3-methylimidazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol?
The canonical SMILES for [9-[(3-methylimidazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol is Cn1cncc1CN1CCC2(CC1)CCN(Cc1cscn1)CC2CO.
What is the InChIKey of [9-[(3-methylimidazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol?
The InChIKey is DFMLSAXMKAMWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5OS/c1-22-14-20-8-18(22)11-23-5-2-19(3-6-23)4-7-24(9-16(19)12-25)10-17-13-26-15-21-17/h8,13-16,25H,2-7,9-12H2,1H3.
What are the key properties of [9-[(3-methylimidazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol?
[9-[(3-methylimidazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol has a molecular weight of 375.54 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(3-methylimidazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol is sourced from PubChem (CID 74251018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).