N-[N'-(1,3-benzothiazol-2-yl)-N-propanoylcarbamimidoyl]propanamide

C14H16N4O2S — CID 662345

IUPACN-[N'-(1,3-benzothiazol-2-yl)-N-propanoylcarbamimidoyl]propanamide
SMILESCCC(=O)NC(=Nc1nc2ccccc2s1)NC(=O)CC
InChIInChI=1S/C14H16N4O2S/c1-3-11(19)16-13(17-12(20)4-2)18-14-15-9-7-5-6-8-10(9)21-14/h5-8H,3-4H2,1-2H3,(H2,15,16,17,18,19,20)
InChIKeyWQUITCPFPXMADZ-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.34
Rot. Bonds3

About N-[N'-(1,3-benzothiazol-2-yl)-N-propanoylcarbamimidoyl]propanamide

N-[N'-(1,3-benzothiazol-2-yl)-N-propanoylcarbamimidoyl]propanamide (PubChem CID 662345) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is N-[N'-(1,3-benzothiazol-2-yl)-N-propanoylcarbamimidoyl]propanamide.

Molecular Properties

Compound NameN-[N'-(1,3-benzothiazol-2-yl)-N-propanoylcarbamimidoyl]propanamide
PubChem CID662345
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC NameN-[N'-(1,3-benzothiazol-2-yl)-N-propanoylcarbamimidoyl]propanamide
SMILESCCC(=O)NC(=Nc1nc2ccccc2s1)NC(=O)CC
InChIInChI=1S/C14H16N4O2S/c1-3-11(19)16-13(17-12(20)4-2)18-14-15-9-7-5-6-8-10(9)21-14/h5-8H,3-4H2,1-2H3,(H2,15,16,17,18,19,20)
InChIKeyWQUITCPFPXMADZ-UHFFFAOYSA-N
XLogP2.34
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N'-(1,3-benzothiazol-2-yl)-N-propanoylcarbamimidoyl]propanamide?
The IUPAC name of N-[N'-(1,3-benzothiazol-2-yl)-N-propanoylcarbamimidoyl]propanamide (CID 662345) is N-[N'-(1,3-benzothiazol-2-yl)-N-propanoylcarbamimidoyl]propanamide.
What is the SMILES notation for N-[N'-(1,3-benzothiazol-2-yl)-N-propanoylcarbamimidoyl]propanamide?
The canonical SMILES for N-[N'-(1,3-benzothiazol-2-yl)-N-propanoylcarbamimidoyl]propanamide is CCC(=O)NC(=Nc1nc2ccccc2s1)NC(=O)CC.
What is the InChIKey of N-[N'-(1,3-benzothiazol-2-yl)-N-propanoylcarbamimidoyl]propanamide?
The InChIKey is WQUITCPFPXMADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-3-11(19)16-13(17-12(20)4-2)18-14-15-9-7-5-6-8-10(9)21-14/h5-8H,3-4H2,1-2H3,(H2,15,16,17,18,19,20).
What are the key properties of N-[N'-(1,3-benzothiazol-2-yl)-N-propanoylcarbamimidoyl]propanamide?
N-[N'-(1,3-benzothiazol-2-yl)-N-propanoylcarbamimidoyl]propanamide has a molecular weight of 304.38 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(1,3-benzothiazol-2-yl)-N-propanoylcarbamimidoyl]propanamide is sourced from PubChem (CID 662345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).