(2S)-2,6-diamino-1-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]hexan-1-one;dihydrochloride

C21H32Cl2N4OS — CID 166600286

IUPAC(2S)-2,6-diamino-1-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]hexan-1-one;dihydrochloride
SMILESCc1nc(C2(c3ccccc3)CCN(C(=O)[C@@H](N)CCCCN)CC2)cs1.Cl.Cl
InChIInChI=1S/C21H30N4OS.2ClH/c1-16-24-19(15-27-16)21(17-7-3-2-4-8-17)10-13-25(14-11-21)20(26)18(23)9-5-6-12-22;;/h2-4,7-8,15,18H,5-6,9-14,22-23H2,1H3;2*1H/t18-;;/m0../s1
InChIKeyHDNLXONXZPWBEF-NTEVMMBTSA-N
MW459.49 g/mol
LogP3.66
Rot. Bonds7

About (2S)-2,6-diamino-1-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]hexan-1-one;dihydrochloride

(2S)-2,6-diamino-1-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]hexan-1-one;dihydrochloride (PubChem CID 166600286) has the molecular formula C21H32Cl2N4OS and a molecular weight of 459.49 g/mol. Its IUPAC name is (2S)-2,6-diamino-1-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]hexan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2,6-diamino-1-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]hexan-1-one;dihydrochloride
PubChem CID166600286
Molecular FormulaC21H32Cl2N4OS
Molecular Weight459.49 g/mol
Exact Mass458.17
IUPAC Name(2S)-2,6-diamino-1-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]hexan-1-one;dihydrochloride
SMILESCc1nc(C2(c3ccccc3)CCN(C(=O)[C@@H](N)CCCCN)CC2)cs1.Cl.Cl
InChIInChI=1S/C21H30N4OS.2ClH/c1-16-24-19(15-27-16)21(17-7-3-2-4-8-17)10-13-25(14-11-21)20(26)18(23)9-5-6-12-22;;/h2-4,7-8,15,18H,5-6,9-14,22-23H2,1H3;2*1H/t18-;;/m0../s1
InChIKeyHDNLXONXZPWBEF-NTEVMMBTSA-N
XLogP3.66
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-2-oxoethyl]urea
CID 164691667
4-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidine-1-carbonyl]benzamide
CID 165420028
3-[2-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 165426020
[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-(oxan-4-yl)methanone
CID 165424336
4-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidine-1-carbonyl]benzonitrile
CID 165421639
[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]methanone;hydrochloride
CID 166600011
(2S)-2-amino-1-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one
CID 165422793
2-methyl-5-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidine-1-carbonyl]-1H-pyrimidin-6-one
CID 165418820
1-[2-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-2-oxoethyl]pyrimidin-2-one
CID 165419363
(2S)-2-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidine-1-carbonyl]pyrrolidine-1-carboxamide
CID 165425692
(4S)-4-amino-5-(4-imidazo[2,1-b][1,3]thiazol-6-yl-4-phenylpiperidin-1-yl)-5-oxopentanamide;hydrochloride
CID 166600240
(4S)-4-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidine-1-carbonyl]-1,3-oxazolidin-2-one
CID 165421830

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-1-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]hexan-1-one;dihydrochloride?
The IUPAC name of (2S)-2,6-diamino-1-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]hexan-1-one;dihydrochloride (CID 166600286) is (2S)-2,6-diamino-1-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]hexan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2,6-diamino-1-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]hexan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2,6-diamino-1-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]hexan-1-one;dihydrochloride is Cc1nc(C2(c3ccccc3)CCN(C(=O)[C@@H](N)CCCCN)CC2)cs1.Cl.Cl.
What is the InChIKey of (2S)-2,6-diamino-1-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]hexan-1-one;dihydrochloride?
The InChIKey is HDNLXONXZPWBEF-NTEVMMBTSA-N. The full InChI is InChI=1S/C21H30N4OS.2ClH/c1-16-24-19(15-27-16)21(17-7-3-2-4-8-17)10-13-25(14-11-21)20(26)18(23)9-5-6-12-22;;/h2-4,7-8,15,18H,5-6,9-14,22-23H2,1H3;2*1H/t18-;;/m0../s1.
What are the key properties of (2S)-2,6-diamino-1-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]hexan-1-one;dihydrochloride?
(2S)-2,6-diamino-1-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]hexan-1-one;dihydrochloride has a molecular weight of 459.49 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-1-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]hexan-1-one;dihydrochloride is sourced from PubChem (CID 166600286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).