(5S)-3-(1-benzothiophen-2-ylmethyl)-5-[[1-(2-methoxyethyl)triazol-4-yl]methyl]imidazolidine-2,4-dione

C18H19N5O3S — CID 129326288

IUPAC(5S)-3-(1-benzothiophen-2-ylmethyl)-5-[[1-(2-methoxyethyl)triazol-4-yl]methyl]imidazolidine-2,4-dione
SMILESCOCCn1cc(C[C@@H]2NC(=O)N(Cc3cc4ccccc4s3)C2=O)nn1
InChIInChI=1S/C18H19N5O3S/c1-26-7-6-22-10-13(20-21-22)9-15-17(24)23(18(25)19-15)11-14-8-12-4-2-3-5-16(12)27-14/h2-5,8,10,15H,6-7,9,11H2,1H3,(H,19,25)/t15-/m0/s1
InChIKeyIOZOUKVPQAZKRZ-HNNXBMFYSA-N
MW385.45 g/mol
LogP1.80
Rot. Bonds7

About (5S)-3-(1-benzothiophen-2-ylmethyl)-5-[[1-(2-methoxyethyl)triazol-4-yl]methyl]imidazolidine-2,4-dione

(5S)-3-(1-benzothiophen-2-ylmethyl)-5-[[1-(2-methoxyethyl)triazol-4-yl]methyl]imidazolidine-2,4-dione (PubChem CID 129326288) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is (5S)-3-(1-benzothiophen-2-ylmethyl)-5-[[1-(2-methoxyethyl)triazol-4-yl]methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-(1-benzothiophen-2-ylmethyl)-5-[[1-(2-methoxyethyl)triazol-4-yl]methyl]imidazolidine-2,4-dione
PubChem CID129326288
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name(5S)-3-(1-benzothiophen-2-ylmethyl)-5-[[1-(2-methoxyethyl)triazol-4-yl]methyl]imidazolidine-2,4-dione
SMILESCOCCn1cc(C[C@@H]2NC(=O)N(Cc3cc4ccccc4s3)C2=O)nn1
InChIInChI=1S/C18H19N5O3S/c1-26-7-6-22-10-13(20-21-22)9-15-17(24)23(18(25)19-15)11-14-8-12-4-2-3-5-16(12)27-14/h2-5,8,10,15H,6-7,9,11H2,1H3,(H,19,25)/t15-/m0/s1
InChIKeyIOZOUKVPQAZKRZ-HNNXBMFYSA-N
XLogP1.80
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(1-benzothiophen-2-ylmethyl)-5-[[1-(2-methoxyethyl)triazol-4-yl]methyl]imidazolidine-2,4-dione
CID 129004212
(5R)-5-[[1-(2-methoxyethyl)triazol-4-yl]methyl]-3-[(2-methylquinolin-4-yl)methyl]imidazolidine-2,4-dione
CID 129326346
(5S)-5-[[1-(2-methoxyethyl)triazol-4-yl]methyl]-3-[(6-propan-2-yl-2-pyridinyl)methyl]imidazolidine-2,4-dione
CID 129327963
3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-[[1-(2-methoxyethyl)triazol-4-yl]methyl]imidazolidine-2,4-dione
CID 129000797
(5S)-5-[[1-(2-methoxyethyl)triazol-4-yl]methyl]-3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]imidazolidine-2,4-dione
CID 129326025
2-[[(4S)-4-[[1-(2-methoxyethyl)triazol-4-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile
CID 129326885
3-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-[[1-(2-methoxyethyl)triazol-4-yl]methyl]imidazolidine-2,4-dione
CID 129004274
(5R)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-[(1-propan-2-yltriazol-4-yl)methyl]imidazolidine-2,4-dione
CID 129325684
3-benzyl-5-(naphthalen-2-ylmethyl)imidazolidine-2,4-dione
CID 16660602
4-(2-chloroethyl)-1-(2-methoxyethyl)triazole
CID 62400473
8-(1-benzothiophen-2-ylmethyl)-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26136375
5-[(1-propan-2-yltriazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazolidine-2,4-dione
CID 129004218

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(1-benzothiophen-2-ylmethyl)-5-[[1-(2-methoxyethyl)triazol-4-yl]methyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-3-(1-benzothiophen-2-ylmethyl)-5-[[1-(2-methoxyethyl)triazol-4-yl]methyl]imidazolidine-2,4-dione (CID 129326288) is (5S)-3-(1-benzothiophen-2-ylmethyl)-5-[[1-(2-methoxyethyl)triazol-4-yl]methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-(1-benzothiophen-2-ylmethyl)-5-[[1-(2-methoxyethyl)triazol-4-yl]methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-(1-benzothiophen-2-ylmethyl)-5-[[1-(2-methoxyethyl)triazol-4-yl]methyl]imidazolidine-2,4-dione is COCCn1cc(C[C@@H]2NC(=O)N(Cc3cc4ccccc4s3)C2=O)nn1.
What is the InChIKey of (5S)-3-(1-benzothiophen-2-ylmethyl)-5-[[1-(2-methoxyethyl)triazol-4-yl]methyl]imidazolidine-2,4-dione?
The InChIKey is IOZOUKVPQAZKRZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-26-7-6-22-10-13(20-21-22)9-15-17(24)23(18(25)19-15)11-14-8-12-4-2-3-5-16(12)27-14/h2-5,8,10,15H,6-7,9,11H2,1H3,(H,19,25)/t15-/m0/s1.
What are the key properties of (5S)-3-(1-benzothiophen-2-ylmethyl)-5-[[1-(2-methoxyethyl)triazol-4-yl]methyl]imidazolidine-2,4-dione?
(5S)-3-(1-benzothiophen-2-ylmethyl)-5-[[1-(2-methoxyethyl)triazol-4-yl]methyl]imidazolidine-2,4-dione has a molecular weight of 385.45 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(1-benzothiophen-2-ylmethyl)-5-[[1-(2-methoxyethyl)triazol-4-yl]methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 129326288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).