(2S)-2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]acetamide

C13H20N6OS2 — CID 97127835

IUPAC(2S)-2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]acetamide
SMILESCc1nnc(SCCCNC(=O)[C@@H](N)c2c(C)n[nH]c2C)s1
InChIInChI=1S/C13H20N6OS2/c1-7-10(8(2)17-16-7)11(14)12(20)15-5-4-6-21-13-19-18-9(3)22-13/h11H,4-6,14H2,1-3H3,(H,15,20)(H,16,17)/t11-/m0/s1
InChIKeyPXNCTVCMLQYLPJ-NSHDSACASA-N
MW340.48 g/mol
LogP1.48
Rot. Bonds7

About (2S)-2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]acetamide

(2S)-2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]acetamide (PubChem CID 97127835) has the molecular formula C13H20N6OS2 and a molecular weight of 340.48 g/mol. Its IUPAC name is (2S)-2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]acetamide.

Molecular Properties

Compound Name(2S)-2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]acetamide
PubChem CID97127835
Molecular FormulaC13H20N6OS2
Molecular Weight340.48 g/mol
Exact Mass340.11
IUPAC Name(2S)-2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]acetamide
SMILESCc1nnc(SCCCNC(=O)[C@@H](N)c2c(C)n[nH]c2C)s1
InChIInChI=1S/C13H20N6OS2/c1-7-10(8(2)17-16-7)11(14)12(20)15-5-4-6-21-13-19-18-9(3)22-13/h11H,4-6,14H2,1-3H3,(H,15,20)(H,16,17)/t11-/m0/s1
InChIKeyPXNCTVCMLQYLPJ-NSHDSACASA-N
XLogP1.48
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.48
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]acetamide?
The IUPAC name of (2S)-2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]acetamide (CID 97127835) is (2S)-2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]acetamide.
What is the SMILES notation for (2S)-2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]acetamide?
The canonical SMILES for (2S)-2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]acetamide is Cc1nnc(SCCCNC(=O)[C@@H](N)c2c(C)n[nH]c2C)s1.
What is the InChIKey of (2S)-2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]acetamide?
The InChIKey is PXNCTVCMLQYLPJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N6OS2/c1-7-10(8(2)17-16-7)11(14)12(20)15-5-4-6-21-13-19-18-9(3)22-13/h11H,4-6,14H2,1-3H3,(H,15,20)(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]acetamide?
(2S)-2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]acetamide has a molecular weight of 340.48 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]acetamide is sourced from PubChem (CID 97127835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).