[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]methanone;hydrochloride

C22H30ClN3O2S — CID 166600011

IUPAC[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]methanone;hydrochloride
SMILESCc1nc(C2(c3ccccc3)CCN(C(=O)[C@H]3CC[C@H](N)[C@@H](O)C3)CC2)cs1.Cl
InChIInChI=1S/C22H29N3O2S.ClH/c1-15-24-20(14-28-15)22(17-5-3-2-4-6-17)9-11-25(12-10-22)21(27)16-7-8-18(23)19(26)13-16;/h2-6,14,16,18-19,26H,7-13,23H2,1H3;1H/t16-,18-,19-;/m0./s1
InChIKeyRFGIRSUFMQAIED-HDHUNYPFSA-N
MW436.02 g/mol
LogP3.27
Rot. Bonds3

About [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]methanone;hydrochloride

[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]methanone;hydrochloride (PubChem CID 166600011) has the molecular formula C22H30ClN3O2S and a molecular weight of 436.02 g/mol. Its IUPAC name is [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]methanone;hydrochloride
PubChem CID166600011
Molecular FormulaC22H30ClN3O2S
Molecular Weight436.02 g/mol
Exact Mass435.17
IUPAC Name[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]methanone;hydrochloride
SMILESCc1nc(C2(c3ccccc3)CCN(C(=O)[C@H]3CC[C@H](N)[C@@H](O)C3)CC2)cs1.Cl
InChIInChI=1S/C22H29N3O2S.ClH/c1-15-24-20(14-28-15)22(17-5-3-2-4-6-17)9-11-25(12-10-22)21(27)16-7-8-18(23)19(26)13-16;/h2-6,14,16,18-19,26H,7-13,23H2,1H3;1H/t16-,18-,19-;/m0./s1
InChIKeyRFGIRSUFMQAIED-HDHUNYPFSA-N
XLogP3.27
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.02
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-(oxan-4-yl)methanone
CID 165424336
(2S)-2-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidine-1-carbonyl]pyrrolidine-1-carboxamide
CID 165425692
(4S)-4-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidine-1-carbonyl]-1,3-oxazolidin-2-one
CID 165421830
1-(2-methoxyethyl)-5-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidine-1-carbonyl]piperidin-2-one
CID 165422259
4-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidine-1-carbonyl]benzamide
CID 165420028
[2-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-2-oxoethyl]urea
CID 164691667
2-methyl-5-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidine-1-carbonyl]-1H-pyrimidin-6-one
CID 165418820
4-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidine-1-carbonyl]benzonitrile
CID 165421639
(2S)-2,6-diamino-1-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]hexan-1-one;dihydrochloride
CID 166600286
3-[2-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 165426020
1-[2-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-2-oxoethyl]pyrimidin-2-one
CID 165419363
[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-([1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone
CID 165419233

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]methanone;hydrochloride?
The IUPAC name of [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]methanone;hydrochloride (CID 166600011) is [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]methanone;hydrochloride is Cc1nc(C2(c3ccccc3)CCN(C(=O)[C@H]3CC[C@H](N)[C@@H](O)C3)CC2)cs1.Cl.
What is the InChIKey of [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]methanone;hydrochloride?
The InChIKey is RFGIRSUFMQAIED-HDHUNYPFSA-N. The full InChI is InChI=1S/C22H29N3O2S.ClH/c1-15-24-20(14-28-15)22(17-5-3-2-4-6-17)9-11-25(12-10-22)21(27)16-7-8-18(23)19(26)13-16;/h2-6,14,16,18-19,26H,7-13,23H2,1H3;1H/t16-,18-,19-;/m0./s1.
What are the key properties of [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]methanone;hydrochloride?
[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]methanone;hydrochloride has a molecular weight of 436.02 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-(2-methyl-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 166600011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).