(2S)-2-amino-4-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride

C14H26Cl2N4OS — CID 119863994

IUPAC(2S)-2-amino-4-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)N1CCCN(c2nccs2)CC1.Cl.Cl
InChIInChI=1S/C14H24N4OS.2ClH/c1-11(2)10-12(15)13(19)17-5-3-6-18(8-7-17)14-16-4-9-20-14;;/h4,9,11-12H,3,5-8,10,15H2,1-2H3;2*1H/t12-;;/m0../s1
InChIKeyGNFRRJVFJOTSJE-LTCKWSDVSA-N
MW369.36 g/mol
LogP2.40
Rot. Bonds4

About (2S)-2-amino-4-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride

(2S)-2-amino-4-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride (PubChem CID 119863994) has the molecular formula C14H26Cl2N4OS and a molecular weight of 369.36 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride
PubChem CID119863994
Molecular FormulaC14H26Cl2N4OS
Molecular Weight369.36 g/mol
Exact Mass368.12
IUPAC Name(2S)-2-amino-4-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)N1CCCN(c2nccs2)CC1.Cl.Cl
InChIInChI=1S/C14H24N4OS.2ClH/c1-11(2)10-12(15)13(19)17-5-3-6-18(8-7-17)14-16-4-9-20-14;;/h4,9,11-12H,3,5-8,10,15H2,1-2H3;2*1H/t12-;;/m0../s1
InChIKeyGNFRRJVFJOTSJE-LTCKWSDVSA-N
XLogP2.40
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-methyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentan-1-one
CID 24708603
3-amino-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120503344
2-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 119863941
2-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
CID 83634826
1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 48504627
4-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 119863990
2-(propan-2-ylamino)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 60841085
3-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one
CID 119953404
(2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one
CID 95151195
N-[1-oxo-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-yl]acetamide
CID 24645578
2-amino-4-methyl-1-pyrrolidin-1-ylpentan-1-one
CID 20500850
(2S)-2-amino-4-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one
CID 22691110

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-4-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride (CID 119863994) is (2S)-2-amino-4-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-4-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride is CC(C)C[C@H](N)C(=O)N1CCCN(c2nccs2)CC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-4-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride?
The InChIKey is GNFRRJVFJOTSJE-LTCKWSDVSA-N. The full InChI is InChI=1S/C14H24N4OS.2ClH/c1-11(2)10-12(15)13(19)17-5-3-6-18(8-7-17)14-16-4-9-20-14;;/h4,9,11-12H,3,5-8,10,15H2,1-2H3;2*1H/t12-;;/m0../s1.
What are the key properties of (2S)-2-amino-4-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride?
(2S)-2-amino-4-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride has a molecular weight of 369.36 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride is sourced from PubChem (CID 119863994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).