2-[[4-(1-ethylpiperidin-4-yl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole

C17H30N4S — CID 126422753

IUPAC2-[[4-(1-ethylpiperidin-4-yl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole
SMILESCCN1CCC(N2CCCN(Cc3nc(C)cs3)CC2)CC1
InChIInChI=1S/C17H30N4S/c1-3-19-9-5-16(6-10-19)21-8-4-7-20(11-12-21)13-17-18-15(2)14-22-17/h14,16H,3-13H2,1-2H3
InChIKeyOOQFBWIXTLPFBF-UHFFFAOYSA-N
MW322.52 g/mol
LogP2.44
Rot. Bonds4

About 2-[[4-(1-ethylpiperidin-4-yl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole

2-[[4-(1-ethylpiperidin-4-yl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole (PubChem CID 126422753) has the molecular formula C17H30N4S and a molecular weight of 322.52 g/mol. Its IUPAC name is 2-[[4-(1-ethylpiperidin-4-yl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[[4-(1-ethylpiperidin-4-yl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole
PubChem CID126422753
Molecular FormulaC17H30N4S
Molecular Weight322.52 g/mol
Exact Mass322.22
IUPAC Name2-[[4-(1-ethylpiperidin-4-yl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole
SMILESCCN1CCC(N2CCCN(Cc3nc(C)cs3)CC2)CC1
InChIInChI=1S/C17H30N4S/c1-3-19-9-5-16(6-10-19)21-8-4-7-20(11-12-21)13-17-18-15(2)14-22-17/h14,16H,3-13H2,1-2H3
InChIKeyOOQFBWIXTLPFBF-UHFFFAOYSA-N
XLogP2.44
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1,3-thiazole
CID 91832296
4-methyl-2-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazole;hydrochloride
CID 120967611
2-[(3-bromopiperidin-1-yl)methyl]-4-methyl-1,3-thiazole
CID 80680098
1-(cyclohexen-1-ylmethyl)-4-(1-ethylpiperidin-4-yl)-1,4-diazepane
CID 122153129
2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4-methyl-1,3-thiazole
CID 115314298
(5R,9R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane
CID 97476073
[2-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]methanamine
CID 82515423
2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-4-phenyl-1,3-thiazole;methane
CID 158416700
5-N-[(4S)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]azepan-4-yl]pyridine-2,5-diamine
CID 129331643
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-(chloromethyl)-1,3-thiazole
CID 79943426
4-methyl-2-[(3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole
CID 79926773
2-(3,9-diazaspiro[5.6]dodecan-9-ylmethyl)-4-methyl-1,3-thiazole;dihydrochloride
CID 154902980

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-ethylpiperidin-4-yl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[[4-(1-ethylpiperidin-4-yl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole (CID 126422753) is 2-[[4-(1-ethylpiperidin-4-yl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[[4-(1-ethylpiperidin-4-yl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[[4-(1-ethylpiperidin-4-yl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole is CCN1CCC(N2CCCN(Cc3nc(C)cs3)CC2)CC1.
What is the InChIKey of 2-[[4-(1-ethylpiperidin-4-yl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole?
The InChIKey is OOQFBWIXTLPFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4S/c1-3-19-9-5-16(6-10-19)21-8-4-7-20(11-12-21)13-17-18-15(2)14-22-17/h14,16H,3-13H2,1-2H3.
What are the key properties of 2-[[4-(1-ethylpiperidin-4-yl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole?
2-[[4-(1-ethylpiperidin-4-yl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole has a molecular weight of 322.52 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-ethylpiperidin-4-yl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 126422753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).