N-[(3R)-1-cyclohexyl-2-oxopyrrolidin-3-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide

C16H23N3O2S2 — CID 99695860

IUPACN-[(3R)-1-cyclohexyl-2-oxopyrrolidin-3-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
SMILESCc1[nH]c(=S)sc1CC(=O)N[C@@H]1CCN(C2CCCCC2)C1=O
InChIInChI=1S/C16H23N3O2S2/c1-10-13(23-16(22)17-10)9-14(20)18-12-7-8-19(15(12)21)11-5-3-2-4-6-11/h11-12H,2-9H2,1H3,(H,17,22)(H,18,20)/t12-/m1/s1
InChIKeyBRQQOXJOSIMMKT-GFCCVEGCSA-N
MW353.51 g/mol
LogP2.71
Rot. Bonds4

About N-[(3R)-1-cyclohexyl-2-oxopyrrolidin-3-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide

N-[(3R)-1-cyclohexyl-2-oxopyrrolidin-3-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide (PubChem CID 99695860) has the molecular formula C16H23N3O2S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is N-[(3R)-1-cyclohexyl-2-oxopyrrolidin-3-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[(3R)-1-cyclohexyl-2-oxopyrrolidin-3-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
PubChem CID99695860
Molecular FormulaC16H23N3O2S2
Molecular Weight353.51 g/mol
Exact Mass353.12
IUPAC NameN-[(3R)-1-cyclohexyl-2-oxopyrrolidin-3-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
SMILESCc1[nH]c(=S)sc1CC(=O)N[C@@H]1CCN(C2CCCCC2)C1=O
InChIInChI=1S/C16H23N3O2S2/c1-10-13(23-16(22)17-10)9-14(20)18-12-7-8-19(15(12)21)11-5-3-2-4-6-11/h11-12H,2-9H2,1H3,(H,17,22)(H,18,20)/t12-/m1/s1
InChIKeyBRQQOXJOSIMMKT-GFCCVEGCSA-N
XLogP2.71
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyclohexyl-2-oxopyrrolidin-3-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The IUPAC name of N-[(3R)-1-cyclohexyl-2-oxopyrrolidin-3-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide (CID 99695860) is N-[(3R)-1-cyclohexyl-2-oxopyrrolidin-3-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide.
What is the SMILES notation for N-[(3R)-1-cyclohexyl-2-oxopyrrolidin-3-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The canonical SMILES for N-[(3R)-1-cyclohexyl-2-oxopyrrolidin-3-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide is Cc1[nH]c(=S)sc1CC(=O)N[C@@H]1CCN(C2CCCCC2)C1=O.
What is the InChIKey of N-[(3R)-1-cyclohexyl-2-oxopyrrolidin-3-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The InChIKey is BRQQOXJOSIMMKT-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23N3O2S2/c1-10-13(23-16(22)17-10)9-14(20)18-12-7-8-19(15(12)21)11-5-3-2-4-6-11/h11-12H,2-9H2,1H3,(H,17,22)(H,18,20)/t12-/m1/s1.
What are the key properties of N-[(3R)-1-cyclohexyl-2-oxopyrrolidin-3-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
N-[(3R)-1-cyclohexyl-2-oxopyrrolidin-3-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide has a molecular weight of 353.51 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyclohexyl-2-oxopyrrolidin-3-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide is sourced from PubChem (CID 99695860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).