(2S)-N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide

C15H26N4O2S2 — CID 1462652

IUPAC(2S)-N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
SMILESCC[C@H](C)C(=O)Nc1nnc(SCC(=O)N(C(C)C)C(C)C)s1
InChIInChI=1S/C15H26N4O2S2/c1-7-11(6)13(21)16-14-17-18-15(23-14)22-8-12(20)19(9(2)3)10(4)5/h9-11H,7-8H2,1-6H3,(H,16,17,21)/t11-/m0/s1
InChIKeyGWXRAVWBVOHEJV-NSHDSACASA-N
MW358.53 g/mol
LogP3.26
Rot. Bonds8

About (2S)-N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide

(2S)-N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide (PubChem CID 1462652) has the molecular formula C15H26N4O2S2 and a molecular weight of 358.53 g/mol. Its IUPAC name is (2S)-N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
PubChem CID1462652
Molecular FormulaC15H26N4O2S2
Molecular Weight358.53 g/mol
Exact Mass358.15
IUPAC Name(2S)-N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
SMILESCC[C@H](C)C(=O)Nc1nnc(SCC(=O)N(C(C)C)C(C)C)s1
InChIInChI=1S/C15H26N4O2S2/c1-7-11(6)13(21)16-14-17-18-15(23-14)22-8-12(20)19(9(2)3)10(4)5/h9-11H,7-8H2,1-6H3,(H,16,17,21)/t11-/m0/s1
InChIKeyGWXRAVWBVOHEJV-NSHDSACASA-N
XLogP3.26
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide?
The IUPAC name of (2S)-N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide (CID 1462652) is (2S)-N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide.
What is the SMILES notation for (2S)-N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide?
The canonical SMILES for (2S)-N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide is CC[C@H](C)C(=O)Nc1nnc(SCC(=O)N(C(C)C)C(C)C)s1.
What is the InChIKey of (2S)-N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide?
The InChIKey is GWXRAVWBVOHEJV-NSHDSACASA-N. The full InChI is InChI=1S/C15H26N4O2S2/c1-7-11(6)13(21)16-14-17-18-15(23-14)22-8-12(20)19(9(2)3)10(4)5/h9-11H,7-8H2,1-6H3,(H,16,17,21)/t11-/m0/s1.
What are the key properties of (2S)-N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide?
(2S)-N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide has a molecular weight of 358.53 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide is sourced from PubChem (CID 1462652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).