N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide

C12H15N5O2S3 — CID 7191265

IUPACN-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(SCC(=O)Nc2nc(C)cs2)s1
InChIInChI=1S/C12H15N5O2S3/c1-3-4-8(18)14-11-16-17-12(22-11)21-6-9(19)15-10-13-7(2)5-20-10/h5H,3-4,6H2,1-2H3,(H,13,15,19)(H,14,16,18)
InChIKeyGURZHUPPUGBVTL-UHFFFAOYSA-N
MW357.49 g/mol
LogP2.77
Rot. Bonds7

About N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide

N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 7191265) has the molecular formula C12H15N5O2S3 and a molecular weight of 357.49 g/mol. Its IUPAC name is N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID7191265
Molecular FormulaC12H15N5O2S3
Molecular Weight357.49 g/mol
Exact Mass357.04
IUPAC NameN-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(SCC(=O)Nc2nc(C)cs2)s1
InChIInChI=1S/C12H15N5O2S3/c1-3-4-8(18)14-11-16-17-12(22-11)21-6-9(19)15-10-13-7(2)5-20-10/h5H,3-4,6H2,1-2H3,(H,13,15,19)(H,14,16,18)
InChIKeyGURZHUPPUGBVTL-UHFFFAOYSA-N
XLogP2.77
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide (CID 7191265) is N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide is CCCC(=O)Nc1nnc(SCC(=O)Nc2nc(C)cs2)s1.
What is the InChIKey of N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is GURZHUPPUGBVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S3/c1-3-4-8(18)14-11-16-17-12(22-11)21-6-9(19)15-10-13-7(2)5-20-10/h5H,3-4,6H2,1-2H3,(H,13,15,19)(H,14,16,18).
What are the key properties of N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 357.49 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 7191265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).