9-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

C19H29N5O2S — CID 72849996

IUPAC9-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCNc1nc(C(=O)N2CCC3(CCC(=O)N(C4CCN(C)C4)C3)CC2)cs1
InChIInChI=1S/C19H29N5O2S/c1-20-18-21-15(12-27-18)17(26)23-9-6-19(7-10-23)5-3-16(25)24(13-19)14-4-8-22(2)11-14/h12,14H,3-11,13H2,1-2H3,(H,20,21)
InChIKeyFYVDZVMDKDCMPF-UHFFFAOYSA-N
MW391.54 g/mol
LogP1.73
Rot. Bonds3

About 9-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

9-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72849996) has the molecular formula C19H29N5O2S and a molecular weight of 391.54 g/mol. Its IUPAC name is 9-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72849996
Molecular FormulaC19H29N5O2S
Molecular Weight391.54 g/mol
Exact Mass391.20
IUPAC Name9-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCNc1nc(C(=O)N2CCC3(CCC(=O)N(C4CCN(C)C4)C3)CC2)cs1
InChIInChI=1S/C19H29N5O2S/c1-20-18-21-15(12-27-18)17(26)23-9-6-19(7-10-23)5-3-16(25)24(13-19)14-4-8-22(2)11-14/h12,14H,3-11,13H2,1-2H3,(H,20,21)
InChIKeyFYVDZVMDKDCMPF-UHFFFAOYSA-N
XLogP1.73
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-methylpyrrolidin-3-yl)-9-(6-oxo-1H-pyrazine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72936878
9-(5-methyl-1H-pyrazole-3-carbonyl)-2-[(3R)-1-methylpyrrolidin-3-yl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97113035
2-[(3S)-1-methylpyrrolidin-3-yl]-9-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97117386
9-(2H-benzotriazole-5-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72903419
2-(1-methylpyrrolidin-3-yl)-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72880029
9-(3,6-dimethylpyrazin-2-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72897842
2-(1-methylpyrrolidin-3-yl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-3-one
CID 86282995
9-(6-methylpyridazin-3-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72857885
[2-(methylamino)-1,3-thiazol-4-yl]-piperazin-1-ylmethanone
CID 82509879
[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
CID 72941054
[2-(methylamino)-1,3-thiazol-4-yl]-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone
CID 70745608
(4aS,8aR)-1-butyl-6-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56908507

Frequently Asked Questions

What is the IUPAC name of 9-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72849996) is 9-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one is CNc1nc(C(=O)N2CCC3(CCC(=O)N(C4CCN(C)C4)C3)CC2)cs1.
What is the InChIKey of 9-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is FYVDZVMDKDCMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2S/c1-20-18-21-15(12-27-18)17(26)23-9-6-19(7-10-23)5-3-16(25)24(13-19)14-4-8-22(2)11-14/h12,14H,3-11,13H2,1-2H3,(H,20,21).
What are the key properties of 9-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one?
9-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 391.54 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72849996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).