(5S,9R)-3-[[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione

C25H35N5O2S — CID 98449345

IUPAC(5S,9R)-3-[[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESC[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CN1CCN([C@H](C)c3nc4ccccc4s3)CC1)C2=O
InChIInChI=1S/C25H35N5O2S/c1-17-13-24(3,4)15-25(14-17)22(31)30(23(32)27-25)16-28-9-11-29(12-10-28)18(2)21-26-19-7-5-6-8-20(19)33-21/h5-8,17-18H,9-16H2,1-4H3,(H,27,32)/t17-,18-,25+/m1/s1
InChIKeyDRTMKADQNKGQSZ-GAKIBJFNSA-N
MW469.66 g/mol
LogP4.07
Rot. Bonds4

About (5S,9R)-3-[[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione

(5S,9R)-3-[[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 98449345) has the molecular formula C25H35N5O2S and a molecular weight of 469.66 g/mol. Its IUPAC name is (5S,9R)-3-[[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name(5S,9R)-3-[[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID98449345
Molecular FormulaC25H35N5O2S
Molecular Weight469.66 g/mol
Exact Mass469.25
IUPAC Name(5S,9R)-3-[[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESC[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CN1CCN([C@H](C)c3nc4ccccc4s3)CC1)C2=O
InChIInChI=1S/C25H35N5O2S/c1-17-13-24(3,4)15-25(14-17)22(31)30(23(32)27-25)16-28-9-11-29(12-10-28)18(2)21-26-19-7-5-6-8-20(19)33-21/h5-8,17-18H,9-16H2,1-4H3,(H,27,32)/t17-,18-,25+/m1/s1
InChIKeyDRTMKADQNKGQSZ-GAKIBJFNSA-N
XLogP4.07
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.66
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze (5S,9R)-3-[[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione with MolForge

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 8882136
(5R,9S)-7,7,9-trimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9452779
2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one
CID 46628729
2-[(1S)-1-[4-(4-methylpiperidin-1-yl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole
CID 51869364
1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]ethanone
CID 47110924
(5S,9R)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 8002516
2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione
CID 46697348
(2R)-N-(1-adamantyl)-2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]propanamide
CID 30735493
N-(2-methyl-1,3-benzothiazol-6-yl)-2-[(5R,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 7915218
2-[1-(3,5-dimethylpiperazin-1-yl)ethyl]-1,3-benzothiazole
CID 63861175
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 41000992
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium
CID 9284657

Frequently Asked Questions

What is the IUPAC name of (5S,9R)-3-[[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of (5S,9R)-3-[[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 98449345) is (5S,9R)-3-[[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for (5S,9R)-3-[[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for (5S,9R)-3-[[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione is C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CN1CCN([C@H](C)c3nc4ccccc4s3)CC1)C2=O.
What is the InChIKey of (5S,9R)-3-[[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is DRTMKADQNKGQSZ-GAKIBJFNSA-N. The full InChI is InChI=1S/C25H35N5O2S/c1-17-13-24(3,4)15-25(14-17)22(31)30(23(32)27-25)16-28-9-11-29(12-10-28)18(2)21-26-19-7-5-6-8-20(19)33-21/h5-8,17-18H,9-16H2,1-4H3,(H,27,32)/t17-,18-,25+/m1/s1.
What are the key properties of (5S,9R)-3-[[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione?
(5S,9R)-3-[[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 469.66 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9R)-3-[[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 98449345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).