8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(6-methyl-3-pyridinyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C22H23N5O2S — CID 146415335

IUPAC8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(6-methyl-3-pyridinyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(N2C(=O)NC3(CCN([C@@H](C)c4ccc5scnc5c4)CC3)C2=O)cn1
InChIInChI=1S/C22H23N5O2S/c1-14-3-5-17(12-23-14)27-20(28)22(25-21(27)29)7-9-26(10-8-22)15(2)16-4-6-19-18(11-16)24-13-30-19/h3-6,11-13,15H,7-10H2,1-2H3,(H,25,29)/t15-/m0/s1
InChIKeyCXUISCNFCKDAHR-HNNXBMFYSA-N
MW421.53 g/mol
LogP3.65
Rot. Bonds3

About 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(6-methyl-3-pyridinyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(6-methyl-3-pyridinyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 146415335) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(6-methyl-3-pyridinyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(6-methyl-3-pyridinyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID146415335
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(6-methyl-3-pyridinyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(N2C(=O)NC3(CCN([C@@H](C)c4ccc5scnc5c4)CC3)C2=O)cn1
InChIInChI=1S/C22H23N5O2S/c1-14-3-5-17(12-23-14)27-20(28)22(25-21(27)29)7-9-26(10-8-22)15(2)16-4-6-19-18(11-16)24-13-30-19/h3-6,11-13,15H,7-10H2,1-2H3,(H,25,29)/t15-/m0/s1
InChIKeyCXUISCNFCKDAHR-HNNXBMFYSA-N
XLogP3.65
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(6-methyl-3-pyridinyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(6-methyl-3-pyridinyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 146415335) is 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(6-methyl-3-pyridinyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(6-methyl-3-pyridinyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(6-methyl-3-pyridinyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is Cc1ccc(N2C(=O)NC3(CCN([C@@H](C)c4ccc5scnc5c4)CC3)C2=O)cn1.
What is the InChIKey of 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(6-methyl-3-pyridinyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is CXUISCNFCKDAHR-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-14-3-5-17(12-23-14)27-20(28)22(25-21(27)29)7-9-26(10-8-22)15(2)16-4-6-19-18(11-16)24-13-30-19/h3-6,11-13,15H,7-10H2,1-2H3,(H,25,29)/t15-/m0/s1.
What are the key properties of 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(6-methyl-3-pyridinyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(6-methyl-3-pyridinyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 421.53 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(6-methyl-3-pyridinyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 146415335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).