N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-pyrrolidin-1-ylbutanamide;formic acid

C12H21N5O3S — CID 154906804

IUPACN-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-pyrrolidin-1-ylbutanamide;formic acid
SMILESCCC(C(=O)NCc1nnc(N)s1)N1CCCC1.O=CO
InChIInChI=1S/C11H19N5OS.CH2O2/c1-2-8(16-5-3-4-6-16)10(17)13-7-9-14-15-11(12)18-9;2-1-3/h8H,2-7H2,1H3,(H2,12,15)(H,13,17);1H,(H,2,3)
InChIKeyPXQQUPHANIVNCU-UHFFFAOYSA-N
MW315.40 g/mol
LogP0.31
Rot. Bonds5

About N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-pyrrolidin-1-ylbutanamide;formic acid

N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-pyrrolidin-1-ylbutanamide;formic acid (PubChem CID 154906804) has the molecular formula C12H21N5O3S and a molecular weight of 315.40 g/mol. Its IUPAC name is N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-pyrrolidin-1-ylbutanamide;formic acid.

Molecular Properties

Compound NameN-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-pyrrolidin-1-ylbutanamide;formic acid
PubChem CID154906804
Molecular FormulaC12H21N5O3S
Molecular Weight315.40 g/mol
Exact Mass315.14
IUPAC NameN-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-pyrrolidin-1-ylbutanamide;formic acid
SMILESCCC(C(=O)NCc1nnc(N)s1)N1CCCC1.O=CO
InChIInChI=1S/C11H19N5OS.CH2O2/c1-2-8(16-5-3-4-6-16)10(17)13-7-9-14-15-11(12)18-9;2-1-3/h8H,2-7H2,1H3,(H2,12,15)(H,13,17);1H,(H,2,3)
InChIKeyPXQQUPHANIVNCU-UHFFFAOYSA-N
XLogP0.31
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-pyrrolidin-1-ylbutanamide;formic acid?
The IUPAC name of N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-pyrrolidin-1-ylbutanamide;formic acid (CID 154906804) is N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-pyrrolidin-1-ylbutanamide;formic acid.
What is the SMILES notation for N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-pyrrolidin-1-ylbutanamide;formic acid?
The canonical SMILES for N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-pyrrolidin-1-ylbutanamide;formic acid is CCC(C(=O)NCc1nnc(N)s1)N1CCCC1.O=CO.
What is the InChIKey of N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-pyrrolidin-1-ylbutanamide;formic acid?
The InChIKey is PXQQUPHANIVNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5OS.CH2O2/c1-2-8(16-5-3-4-6-16)10(17)13-7-9-14-15-11(12)18-9;2-1-3/h8H,2-7H2,1H3,(H2,12,15)(H,13,17);1H,(H,2,3).
What are the key properties of N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-pyrrolidin-1-ylbutanamide;formic acid?
N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-pyrrolidin-1-ylbutanamide;formic acid has a molecular weight of 315.40 g/mol, XLogP of 0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-pyrrolidin-1-ylbutanamide;formic acid is sourced from PubChem (CID 154906804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).