N-(3-cyanothiophen-2-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C12H13N5OS3 — CID 2501615

IUPACN-(3-cyanothiophen-2-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCC(C)Nc1nnc(SCC(=O)Nc2sccc2C#N)s1
InChIInChI=1S/C12H13N5OS3/c1-7(2)14-11-16-17-12(21-11)20-6-9(18)15-10-8(5-13)3-4-19-10/h3-4,7H,6H2,1-2H3,(H,14,16)(H,15,18)
InChIKeyHHZKYLSOURAFAA-UHFFFAOYSA-N
MW339.47 g/mol
LogP3.02
Rot. Bonds6

About N-(3-cyanothiophen-2-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(3-cyanothiophen-2-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 2501615) has the molecular formula C12H13N5OS3 and a molecular weight of 339.47 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID2501615
Molecular FormulaC12H13N5OS3
Molecular Weight339.47 g/mol
Exact Mass339.03
IUPAC NameN-(3-cyanothiophen-2-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCC(C)Nc1nnc(SCC(=O)Nc2sccc2C#N)s1
InChIInChI=1S/C12H13N5OS3/c1-7(2)14-11-16-17-12(21-11)20-6-9(18)15-10-8(5-13)3-4-19-10/h3-4,7H,6H2,1-2H3,(H,14,16)(H,15,18)
InChIKeyHHZKYLSOURAFAA-UHFFFAOYSA-N
XLogP3.02
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 2501615) is N-(3-cyanothiophen-2-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CC(C)Nc1nnc(SCC(=O)Nc2sccc2C#N)s1.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is HHZKYLSOURAFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS3/c1-7(2)14-11-16-17-12(21-11)20-6-9(18)15-10-8(5-13)3-4-19-10/h3-4,7H,6H2,1-2H3,(H,14,16)(H,15,18).
What are the key properties of N-(3-cyanothiophen-2-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(3-cyanothiophen-2-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 339.47 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2501615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).