2-[[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl]methyl]-1,3-thiazole

C18H31N3S — CID 45211104

IUPAC2-[[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl]methyl]-1,3-thiazole
SMILESCC(C)(C)CN1CCC(C2CCN(Cc3nccs3)CC2)C1
InChIInChI=1S/C18H31N3S/c1-18(2,3)14-21-10-6-16(12-21)15-4-8-20(9-5-15)13-17-19-7-11-22-17/h7,11,15-16H,4-6,8-10,12-14H2,1-3H3
InChIKeyYPLOIUQPISUWDV-UHFFFAOYSA-N
MW321.53 g/mol
LogP3.72
Rot. Bonds4

About 2-[[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl]methyl]-1,3-thiazole

2-[[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 45211104) has the molecular formula C18H31N3S and a molecular weight of 321.53 g/mol. Its IUPAC name is 2-[[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl]methyl]-1,3-thiazole
PubChem CID45211104
Molecular FormulaC18H31N3S
Molecular Weight321.53 g/mol
Exact Mass321.22
IUPAC Name2-[[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl]methyl]-1,3-thiazole
SMILESCC(C)(C)CN1CCC(C2CCN(Cc3nccs3)CC2)C1
InChIInChI=1S/C18H31N3S/c1-18(2,3)14-21-10-6-16(12-21)15-4-8-20(9-5-15)13-17-19-7-11-22-17/h7,11,15-16H,4-6,8-10,12-14H2,1-3H3
InChIKeyYPLOIUQPISUWDV-UHFFFAOYSA-N
XLogP3.72
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.53
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(5R)-2,9-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole
CID 3234888
methyl (5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 3233568
2-[[(5S)-7-methylsulfonyl-2,7-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole
CID 3233242
1-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone
CID 3233453
2-(2-Methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 97370161
2-[[9-(Cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole
CID 97370618
2-[[1-(Cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole
CID 97372578
2-[(1-Methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole
CID 97372628
2-(2-azabicyclo[2.2.1]hept-2-yl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 133544181
2-[[4-(Trifluoromethyl)piperidin-1-yl]methyl]-1,3-thiazole
CID 174498442
2-[4-Fluoro-1-(2-methylpropyl)piperidin-4-yl]-1,3-thiazole
CID 174585514
N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1-piperidin-3-ylmethanamine
CID 120857651

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl]methyl]-1,3-thiazole (CID 45211104) is 2-[[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl]methyl]-1,3-thiazole is CC(C)(C)CN1CCC(C2CCN(Cc3nccs3)CC2)C1.
What is the InChIKey of 2-[[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is YPLOIUQPISUWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3S/c1-18(2,3)14-21-10-6-16(12-21)15-4-8-20(9-5-15)13-17-19-7-11-22-17/h7,11,15-16H,4-6,8-10,12-14H2,1-3H3.
What are the key properties of 2-[[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl]methyl]-1,3-thiazole?
2-[[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 321.53 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 45211104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).