N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carboxamide

C16H21N3O2S2 — CID 97137518

IUPACN-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carboxamide
SMILESCc1[nH]cnc1CSCCNC(=O)c1ccc([C@H]2CCCO2)s1
InChIInChI=1S/C16H21N3O2S2/c1-11-12(19-10-18-11)9-22-8-6-17-16(20)15-5-4-14(23-15)13-3-2-7-21-13/h4-5,10,13H,2-3,6-9H2,1H3,(H,17,20)(H,18,19)/t13-/m1/s1
InChIKeyGFACGRQKXYRHFK-CYBMUJFWSA-N
MW351.50 g/mol
LogP3.29
Rot. Bonds7

About N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carboxamide

N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carboxamide (PubChem CID 97137518) has the molecular formula C16H21N3O2S2 and a molecular weight of 351.50 g/mol. Its IUPAC name is N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carboxamide
PubChem CID97137518
Molecular FormulaC16H21N3O2S2
Molecular Weight351.50 g/mol
Exact Mass351.11
IUPAC NameN-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carboxamide
SMILESCc1[nH]cnc1CSCCNC(=O)c1ccc([C@H]2CCCO2)s1
InChIInChI=1S/C16H21N3O2S2/c1-11-12(19-10-18-11)9-22-8-6-17-16(20)15-5-4-14(23-15)13-3-2-7-21-13/h4-5,10,13H,2-3,6-9H2,1H3,(H,17,20)(H,18,19)/t13-/m1/s1
InChIKeyGFACGRQKXYRHFK-CYBMUJFWSA-N
XLogP3.29
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(oxolan-2-yl)-N-(2-pyrrolidin-1-ylsulfonylethyl)thiophene-2-carboxamide
CID 72923589
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
CID 56744091
N-[2-(5-methylfuran-2-yl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
CID 72886191
5-cyclopropyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1H-pyrazole-3-carboxamide
CID 119065218
2-[2-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]ethylsulfanyl]acetic acid
CID 120526645
N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]morpholine-2-carboxamide
CID 56895496
N-[2-[[5-[(2S)-oxolan-2-yl]thiophene-2-carbonyl]amino]ethyl]pyridine-3-carboxamide
CID 97141444
N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
CID 77086345
N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 119063605
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
CID 74250771
N'-(4-hydroxyphenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]oxamide
CID 45492093
N-[(3,4-difluorophenyl)methyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carboxamide
CID 97141233

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carboxamide (CID 97137518) is N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carboxamide is Cc1[nH]cnc1CSCCNC(=O)c1ccc([C@H]2CCCO2)s1.
What is the InChIKey of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carboxamide?
The InChIKey is GFACGRQKXYRHFK-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21N3O2S2/c1-11-12(19-10-18-11)9-22-8-6-17-16(20)15-5-4-14(23-15)13-3-2-7-21-13/h4-5,10,13H,2-3,6-9H2,1H3,(H,17,20)(H,18,19)/t13-/m1/s1.
What are the key properties of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carboxamide?
N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carboxamide has a molecular weight of 351.50 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-5-[(2R)-oxolan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 97137518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).