5-[(3-propan-2-yl-1,4-diazepan-1-yl)methyl]-1,3-thiazole

C12H21N3S — CID 112644963

IUPAC5-[(3-propan-2-yl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
SMILESCC(C)C1CN(Cc2cncs2)CCCN1
InChIInChI=1S/C12H21N3S/c1-10(2)12-8-15(5-3-4-14-12)7-11-6-13-9-16-11/h6,9-10,12,14H,3-5,7-8H2,1-2H3
InChIKeyJGBDKGMDWZBVTC-UHFFFAOYSA-N
MW239.39 g/mol
LogP1.96
Rot. Bonds3

About 5-[(3-propan-2-yl-1,4-diazepan-1-yl)methyl]-1,3-thiazole

5-[(3-propan-2-yl-1,4-diazepan-1-yl)methyl]-1,3-thiazole (PubChem CID 112644963) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 5-[(3-propan-2-yl-1,4-diazepan-1-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[(3-propan-2-yl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
PubChem CID112644963
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name5-[(3-propan-2-yl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
SMILESCC(C)C1CN(Cc2cncs2)CCCN1
InChIInChI=1S/C12H21N3S/c1-10(2)12-8-15(5-3-4-14-12)7-11-6-13-9-16-11/h6,9-10,12,14H,3-5,7-8H2,1-2H3
InChIKeyJGBDKGMDWZBVTC-UHFFFAOYSA-N
XLogP1.96
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
CID 112644967
3-propan-2-yl-1-(pyridin-3-ylmethyl)-1,4-diazepane
CID 64858405
3-propan-2-yl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane
CID 64856484
(3S)-1-ethyl-3-propan-2-yl-1,4-diazepane
CID 94982687
1-ethyl-3-propan-2-yl-1,4-diazepane
CID 64857058
5-[(2-cyclohexyl-5-propan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole
CID 115979536
1-[(4-bromophenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 64857060
5-[(3-cyclohexylpiperazin-1-yl)methyl]-1,3-thiazole
CID 112644805
5-(6,10-diazaspiro[4.6]undecan-10-ylmethyl)-1,3-thiazole
CID 112644971
5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole
CID 18738462
5-(7,11-diazaspiro[5.6]dodecan-11-ylmethyl)-1,3-thiazole
CID 112644966
(2S)-4-(1,3-thiazol-5-ylmethyl)piperazine-2-carboxylic acid
CID 97169264

Frequently Asked Questions

What is the IUPAC name of 5-[(3-propan-2-yl-1,4-diazepan-1-yl)methyl]-1,3-thiazole?
The IUPAC name of 5-[(3-propan-2-yl-1,4-diazepan-1-yl)methyl]-1,3-thiazole (CID 112644963) is 5-[(3-propan-2-yl-1,4-diazepan-1-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 5-[(3-propan-2-yl-1,4-diazepan-1-yl)methyl]-1,3-thiazole?
The canonical SMILES for 5-[(3-propan-2-yl-1,4-diazepan-1-yl)methyl]-1,3-thiazole is CC(C)C1CN(Cc2cncs2)CCCN1.
What is the InChIKey of 5-[(3-propan-2-yl-1,4-diazepan-1-yl)methyl]-1,3-thiazole?
The InChIKey is JGBDKGMDWZBVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-10(2)12-8-15(5-3-4-14-12)7-11-6-13-9-16-11/h6,9-10,12,14H,3-5,7-8H2,1-2H3.
What are the key properties of 5-[(3-propan-2-yl-1,4-diazepan-1-yl)methyl]-1,3-thiazole?
5-[(3-propan-2-yl-1,4-diazepan-1-yl)methyl]-1,3-thiazole has a molecular weight of 239.39 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-propan-2-yl-1,4-diazepan-1-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 112644963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).