N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide

C21H25N3O3S4 — CID 40933678

IUPACN-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide
SMILESCC[C@H](C)N(C(=O)CSc1nc(-c2cccs2)c(-c2cccs2)[nH]1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H25N3O3S4/c1-3-14(2)24(15-8-11-31(26,27)13-15)18(25)12-30-21-22-19(16-6-4-9-28-16)20(23-21)17-7-5-10-29-17/h4-7,9-10,14-15H,3,8,11-13H2,1-2H3,(H,22,23)/t14-,15-/m0/s1
InChIKeyMHJPGMBGLMQZCL-GJZGRUSLSA-N
MW495.72 g/mol
LogP4.77
Rot. Bonds8

About N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide

N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide (PubChem CID 40933678) has the molecular formula C21H25N3O3S4 and a molecular weight of 495.72 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide
PubChem CID40933678
Molecular FormulaC21H25N3O3S4
Molecular Weight495.72 g/mol
Exact Mass495.08
IUPAC NameN-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide
SMILESCC[C@H](C)N(C(=O)CSc1nc(-c2cccs2)c(-c2cccs2)[nH]1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H25N3O3S4/c1-3-14(2)24(15-8-11-31(26,27)13-15)18(25)12-30-21-22-19(16-6-4-9-28-16)20(23-21)17-7-5-10-29-17/h4-7,9-10,14-15H,3,8,11-13H2,1-2H3,(H,22,23)/t14-,15-/m0/s1
InChIKeyMHJPGMBGLMQZCL-GJZGRUSLSA-N
XLogP4.77
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.72
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 40862404
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 135599219
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CID 7247491
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
CID 18123841
N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 7374673
N-[(2R)-butan-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40513413
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7633920
2-(4-acetamidophenyl)sulfanyl-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4876732
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CID 2421647
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 4817785
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3498639
N-[(2R)-butan-2-yl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 92509699

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide (CID 40933678) is N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide is CC[C@H](C)N(C(=O)CSc1nc(-c2cccs2)c(-c2cccs2)[nH]1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide?
The InChIKey is MHJPGMBGLMQZCL-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H25N3O3S4/c1-3-14(2)24(15-8-11-31(26,27)13-15)18(25)12-30-21-22-19(16-6-4-9-28-16)20(23-21)17-7-5-10-29-17/h4-7,9-10,14-15H,3,8,11-13H2,1-2H3,(H,22,23)/t14-,15-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide?
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide has a molecular weight of 495.72 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 40933678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).