2-methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole

C18H26N4S2 — CID 97415960

IUPAC2-methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole
SMILESCc1nc(CN2CCC3(CC2)CCN(Cc2nccs2)CC3)cs1
InChIInChI=1S/C18H26N4S2/c1-15-20-16(14-24-15)12-21-7-2-18(3-8-21)4-9-22(10-5-18)13-17-19-6-11-23-17/h6,11,14H,2-5,7-10,12-13H2,1H3
InChIKeyDCTIGIJDKYOKGQ-UHFFFAOYSA-N
MW362.57 g/mol
LogP3.79
Rot. Bonds4

About 2-methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole

2-methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole (PubChem CID 97415960) has the molecular formula C18H26N4S2 and a molecular weight of 362.57 g/mol. Its IUPAC name is 2-methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole
PubChem CID97415960
Molecular FormulaC18H26N4S2
Molecular Weight362.57 g/mol
Exact Mass362.16
IUPAC Name2-methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole
SMILESCc1nc(CN2CCC3(CC2)CCN(Cc2nccs2)CC3)cs1
InChIInChI=1S/C18H26N4S2/c1-15-20-16(14-24-15)12-21-7-2-18(3-8-21)4-9-22(10-5-18)13-17-19-6-11-23-17/h6,11,14H,2-5,7-10,12-13H2,1H3
InChIKeyDCTIGIJDKYOKGQ-UHFFFAOYSA-N
XLogP3.79
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.57
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole (CID 97415960) is 2-methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole is Cc1nc(CN2CCC3(CC2)CCN(Cc2nccs2)CC3)cs1.
What is the InChIKey of 2-methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole?
The InChIKey is DCTIGIJDKYOKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S2/c1-15-20-16(14-24-15)12-21-7-2-18(3-8-21)4-9-22(10-5-18)13-17-19-6-11-23-17/h6,11,14H,2-5,7-10,12-13H2,1H3.
What are the key properties of 2-methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole?
2-methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole has a molecular weight of 362.57 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[3-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 97415960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).