3-(1-methylpyrazol-4-yl)-1-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]propan-1-one

C19H30N4O2S — CID 131926433

IUPAC3-(1-methylpyrazol-4-yl)-1-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]propan-1-one
SMILESCn1cc(CCC(=O)N2CCOC3(CCN(C4CCSC4)CC3)C2)cn1
InChIInChI=1S/C19H30N4O2S/c1-21-13-16(12-20-21)2-3-18(24)23-9-10-25-19(15-23)5-7-22(8-6-19)17-4-11-26-14-17/h12-13,17H,2-11,14-15H2,1H3
InChIKeyICFLZBURKBXQLK-UHFFFAOYSA-N
MW378.54 g/mol
LogP1.55
Rot. Bonds4

About 3-(1-methylpyrazol-4-yl)-1-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]propan-1-one

3-(1-methylpyrazol-4-yl)-1-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]propan-1-one (PubChem CID 131926433) has the molecular formula C19H30N4O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-1-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-1-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]propan-1-one
PubChem CID131926433
Molecular FormulaC19H30N4O2S
Molecular Weight378.54 g/mol
Exact Mass378.21
IUPAC Name3-(1-methylpyrazol-4-yl)-1-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]propan-1-one
SMILESCn1cc(CCC(=O)N2CCOC3(CCN(C4CCSC4)CC3)C2)cn1
InChIInChI=1S/C19H30N4O2S/c1-21-13-16(12-20-21)2-3-18(24)23-9-10-25-19(15-23)5-7-22(8-6-19)17-4-11-26-14-17/h12-13,17H,2-11,14-15H2,1H3
InChIKeyICFLZBURKBXQLK-UHFFFAOYSA-N
XLogP1.55
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methylimidazol-4-yl)-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
CID 131891303
1-[4-(dimethylamino)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 156840377
1-[4-(methylamino)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 175658528
2-cyclopropyl-9-[3-(1-methylpyrazol-4-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72861774
1-(1-aminocyclopentyl)-4-(1-methylpyrazol-4-yl)butan-2-one
CID 103023798
2-[1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-4-yl]acetic acid
CID 119178287
acetic acid;9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 154907465
1-[9-[(3S)-oxolan-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-pyridin-3-ylethanone
CID 97450931
(5R)-7-(cyclobutylmethyl)-2-[3-(1-methylpyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 26404662
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 124590081
1-[9-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2-methylsulfanylethanone
CID 131940633
1-[4-(cyclopropanecarbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(2H-triazol-4-yl)propan-1-one
CID 154773282

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-1-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]propan-1-one?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-1-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]propan-1-one (CID 131926433) is 3-(1-methylpyrazol-4-yl)-1-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]propan-1-one.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-1-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]propan-1-one?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-1-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]propan-1-one is Cn1cc(CCC(=O)N2CCOC3(CCN(C4CCSC4)CC3)C2)cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-1-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]propan-1-one?
The InChIKey is ICFLZBURKBXQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2S/c1-21-13-16(12-20-21)2-3-18(24)23-9-10-25-19(15-23)5-7-22(8-6-19)17-4-11-26-14-17/h12-13,17H,2-11,14-15H2,1H3.
What are the key properties of 3-(1-methylpyrazol-4-yl)-1-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]propan-1-one?
3-(1-methylpyrazol-4-yl)-1-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]propan-1-one has a molecular weight of 378.54 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-1-[9-(thiolan-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]propan-1-one is sourced from PubChem (CID 131926433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).