[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride

C17H25Cl2N5OS — CID 120940784

IUPAC[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCC(c3nccs3)CC2)cn1
InChIInChI=1S/C17H23N5OS.2ClH/c1-21-11-13(8-20-21)14-9-18-10-15(14)17(23)22-5-2-12(3-6-22)16-19-4-7-24-16;;/h4,7-8,11-12,14-15,18H,2-3,5-6,9-10H2,1H3;2*1H/t14-,15+;;/m1../s1
InChIKeyTZBFFYRNZPTCFH-AMTWEWDESA-N
MW418.39 g/mol
LogP2.43
Rot. Bonds3

About [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride

[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride (PubChem CID 120940784) has the molecular formula C17H25Cl2N5OS and a molecular weight of 418.39 g/mol. Its IUPAC name is [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
PubChem CID120940784
Molecular FormulaC17H25Cl2N5OS
Molecular Weight418.39 g/mol
Exact Mass417.12
IUPAC Name[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCC(c3nccs3)CC2)cn1
InChIInChI=1S/C17H23N5OS.2ClH/c1-21-11-13(8-20-21)14-9-18-10-15(14)17(23)22-5-2-12(3-6-22)16-19-4-7-24-16;;/h4,7-8,11-12,14-15,18H,2-3,5-6,9-10H2,1H3;2*1H/t14-,15+;;/m1../s1
InChIKeyTZBFFYRNZPTCFH-AMTWEWDESA-N
XLogP2.43
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 120916885
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 120938756
(4-cyclopropylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120938775
[4-[(dimethylamino)methyl]piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120939318
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride
CID 120933028
2,2-dimethyl-1-[4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 120922162
[4-(3-methoxyphenyl)piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120929672
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-thiophen-2-ylpiperazin-1-yl)methanone
CID 120942411
N-cyclohexyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide;hydrochloride
CID 120924825
1,3-dihydroisoindol-2-yl-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120931629
(4-methylphenyl)-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]methanone;hydrochloride
CID 120926907
2-cyclopentyl-N-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetamide;hydrochloride
CID 120932086

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride?
The IUPAC name of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride (CID 120940784) is [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride is Cl.Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCC(c3nccs3)CC2)cn1.
What is the InChIKey of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride?
The InChIKey is TZBFFYRNZPTCFH-AMTWEWDESA-N. The full InChI is InChI=1S/C17H23N5OS.2ClH/c1-21-11-13(8-20-21)14-9-18-10-15(14)17(23)22-5-2-12(3-6-22)16-19-4-7-24-16;;/h4,7-8,11-12,14-15,18H,2-3,5-6,9-10H2,1H3;2*1H/t14-,15+;;/m1../s1.
What are the key properties of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride?
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride has a molecular weight of 418.39 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 120940784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).