[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone

C18H28N4OS — CID 120935611

IUPAC[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)N2CCSC3(CCCCC3)C2)cn1
InChIInChI=1S/C18H28N4OS/c1-21-12-14(9-20-21)15-10-19-11-16(15)17(23)22-7-8-24-18(13-22)5-3-2-4-6-18/h9,12,15-16,19H,2-8,10-11,13H2,1H3/t15-,16+/m1/s1
InChIKeyVOPQYKGVISFLEX-CVEARBPZSA-N
MW348.52 g/mol
LogP2.00
Rot. Bonds2

About [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone

[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone (PubChem CID 120935611) has the molecular formula C18H28N4OS and a molecular weight of 348.52 g/mol. Its IUPAC name is [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone
PubChem CID120935611
Molecular FormulaC18H28N4OS
Molecular Weight348.52 g/mol
Exact Mass348.20
IUPAC Name[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)N2CCSC3(CCCCC3)C2)cn1
InChIInChI=1S/C18H28N4OS/c1-21-12-14(9-20-21)15-10-19-11-16(15)17(23)22-7-8-24-18(13-22)5-3-2-4-6-18/h9,12,15-16,19H,2-8,10-11,13H2,1H3/t15-,16+/m1/s1
InChIKeyVOPQYKGVISFLEX-CVEARBPZSA-N
XLogP2.00
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 120916885
(2,2-dimethylmorpholin-4-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120925513
2,2-dimethyl-1-[4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 120922162
(2-ethylthiomorpholin-4-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120933578
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 120938756
[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120942831
(4-cyclopropylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120938775
N-ethyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide
CID 120920170
N-cyclohexyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide;hydrochloride
CID 120924825
(2-methylazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120932631
(4-ethylsulfonylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120921904
(3R,4S)-N-[(1-ethylcyclopentyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120936251

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone (CID 120935611) is [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone is Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCSC3(CCCCC3)C2)cn1.
What is the InChIKey of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is VOPQYKGVISFLEX-CVEARBPZSA-N. The full InChI is InChI=1S/C18H28N4OS/c1-21-12-14(9-20-21)15-10-19-11-16(15)17(23)22-7-8-24-18(13-22)5-3-2-4-6-18/h9,12,15-16,19H,2-8,10-11,13H2,1H3/t15-,16+/m1/s1.
What are the key properties of [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone?
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 348.52 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 120935611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).