(2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxyethyl)propanamide

C12H21N3O2S3 — CID 8938866

IUPAC(2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxyethyl)propanamide
SMILESCCCCSc1nnc(S[C@@H](C)C(=O)NCCOC)s1
InChIInChI=1S/C12H21N3O2S3/c1-4-5-8-18-11-14-15-12(20-11)19-9(2)10(16)13-6-7-17-3/h9H,4-8H2,1-3H3,(H,13,16)/t9-/m0/s1
InChIKeyNFORFCTZUBYDRJ-VIFPVBQESA-N
MW335.52 g/mol
LogP2.67
Rot. Bonds10

About (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxyethyl)propanamide

(2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxyethyl)propanamide (PubChem CID 8938866) has the molecular formula C12H21N3O2S3 and a molecular weight of 335.52 g/mol. Its IUPAC name is (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxyethyl)propanamide
PubChem CID8938866
Molecular FormulaC12H21N3O2S3
Molecular Weight335.52 g/mol
Exact Mass335.08
IUPAC Name(2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxyethyl)propanamide
SMILESCCCCSc1nnc(S[C@@H](C)C(=O)NCCOC)s1
InChIInChI=1S/C12H21N3O2S3/c1-4-5-8-18-11-14-15-12(20-11)19-9(2)10(16)13-6-7-17-3/h9H,4-8H2,1-3H3,(H,13,16)/t9-/m0/s1
InChIKeyNFORFCTZUBYDRJ-VIFPVBQESA-N
XLogP2.67
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 52.67
H-Bond Donors ≤ 51
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-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxyethyl)propanamide?
The IUPAC name of (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxyethyl)propanamide (CID 8938866) is (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxyethyl)propanamide is CCCCSc1nnc(S[C@@H](C)C(=O)NCCOC)s1.
What is the InChIKey of (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxyethyl)propanamide?
The InChIKey is NFORFCTZUBYDRJ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21N3O2S3/c1-4-5-8-18-11-14-15-12(20-11)19-9(2)10(16)13-6-7-17-3/h9H,4-8H2,1-3H3,(H,13,16)/t9-/m0/s1.
What are the key properties of (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxyethyl)propanamide?
(2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxyethyl)propanamide has a molecular weight of 335.52 g/mol, XLogP of 2.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 8938866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).