N-[4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide

C14H13N7O2S3 — CID 45497655

IUPACN-[4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide
SMILESCCSc1nnc(NC(=O)Cc2csc(NC(=O)c3cnccn3)n2)s1
InChIInChI=1S/C14H13N7O2S3/c1-2-24-14-21-20-13(26-14)18-10(22)5-8-7-25-12(17-8)19-11(23)9-6-15-3-4-16-9/h3-4,6-7H,2,5H2,1H3,(H,17,19,23)(H,18,20,22)
InChIKeyBZZPGJYHUCXBSG-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.33
Rot. Bonds7

About N-[4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide

N-[4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide (PubChem CID 45497655) has the molecular formula C14H13N7O2S3 and a molecular weight of 407.51 g/mol. Its IUPAC name is N-[4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide
PubChem CID45497655
Molecular FormulaC14H13N7O2S3
Molecular Weight407.51 g/mol
Exact Mass407.03
IUPAC NameN-[4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide
SMILESCCSc1nnc(NC(=O)Cc2csc(NC(=O)c3cnccn3)n2)s1
InChIInChI=1S/C14H13N7O2S3/c1-2-24-14-21-20-13(26-14)18-10(22)5-8-7-25-12(17-8)19-11(23)9-6-15-3-4-16-9/h3-4,6-7H,2,5H2,1H3,(H,17,19,23)(H,18,20,22)
InChIKeyBZZPGJYHUCXBSG-UHFFFAOYSA-N
XLogP2.33
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide (CID 45497655) is N-[4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide is CCSc1nnc(NC(=O)Cc2csc(NC(=O)c3cnccn3)n2)s1.
What is the InChIKey of N-[4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide?
The InChIKey is BZZPGJYHUCXBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7O2S3/c1-2-24-14-21-20-13(26-14)18-10(22)5-8-7-25-12(17-8)19-11(23)9-6-15-3-4-16-9/h3-4,6-7H,2,5H2,1H3,(H,17,19,23)(H,18,20,22).
What are the key properties of N-[4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide?
N-[4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide has a molecular weight of 407.51 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 45497655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).