9-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

C20H29N3O3S — CID 72898039

IUPAC9-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nc(CC(=O)N2CCC3(CCC(=O)N(CC4CCCO4)C3)CC2)cs1
InChIInChI=1S/C20H29N3O3S/c1-15-21-16(13-27-15)11-19(25)22-8-6-20(7-9-22)5-4-18(24)23(14-20)12-17-3-2-10-26-17/h13,17H,2-12,14H2,1H3
InChIKeySVEFPABODLTSNW-UHFFFAOYSA-N
MW391.54 g/mol
LogP2.40
Rot. Bonds4

About 9-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

9-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72898039) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is 9-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72898039
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name9-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nc(CC(=O)N2CCC3(CCC(=O)N(CC4CCCO4)C3)CC2)cs1
InChIInChI=1S/C20H29N3O3S/c1-15-21-16(13-27-15)11-19(25)22-8-6-20(7-9-22)5-4-18(24)23(14-20)12-17-3-2-10-26-17/h13,17H,2-12,14H2,1H3
InChIKeySVEFPABODLTSNW-UHFFFAOYSA-N
XLogP2.40
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide
CID 24790907
8-[(2-Methyl-1,3-thiazol-4-yl)acetyl]-2-(tetrahydro-2-furanylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72873979
2-(3-Methoxypropyl)-8-[(2-methyl-1,3-thiazol-4-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
CID 72886342
2-(Tetrahydro-2-furanylmethyl)-9-(1,3-thiazol-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 86283146
2-(3-Methylbutyl)-8-[(2-methyl-1,3-thiazol-4-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70715267
1-morpholin-4-yl-3-[(3R)-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-3-yl]propan-1-one
CID 25291684
2-(2-Methyl-1,3-thiazol-4-yl)-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)ethanone
CID 86768657
4-(3-{1-[(4-Isopropyl-1,3-thiazol-2-yl)methyl]-3-piperidinyl}propanoyl)morpholine
CID 45208951
N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 126464224
[4-(4-Tert-butyl-1,3-thiazol-2-yl)piperidin-1-yl]-(oxolan-2-yl)methanone
CID 24097371
1-morpholin-4-yl-3-[(3S)-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-3-yl]propan-1-one
CID 25291681
4-(3-{1-[(2-Methyl-1,3-thiazol-4-yl)acetyl]-4-piperidinyl}propanoyl)morpholine
CID 26335527

Frequently Asked Questions

What is the IUPAC name of 9-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72898039) is 9-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is Cc1nc(CC(=O)N2CCC3(CCC(=O)N(CC4CCCO4)C3)CC2)cs1.
What is the InChIKey of 9-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is SVEFPABODLTSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-15-21-16(13-27-15)11-19(25)22-8-6-20(7-9-22)5-4-18(24)23(14-20)12-17-3-2-10-26-17/h13,17H,2-12,14H2,1H3.
What are the key properties of 9-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 391.54 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72898039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).