N-[4-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]carbamoyl]-1,3-thiazol-2-yl]acetamide

C13H20N6O3S — CID 171342306

IUPACN-[4-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]carbamoyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C(=O)NNC(=O)CN2CCN(C)CC2)cs1
InChIInChI=1S/C13H20N6O3S/c1-9(20)14-13-15-10(8-23-13)12(22)17-16-11(21)7-19-5-3-18(2)4-6-19/h8H,3-7H2,1-2H3,(H,16,21)(H,17,22)(H,14,15,20)
InChIKeyVABCCSKAPBFNHB-UHFFFAOYSA-N
MW340.41 g/mol
LogP-0.89
Rot. Bonds4

About N-[4-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]carbamoyl]-1,3-thiazol-2-yl]acetamide

N-[4-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]carbamoyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 171342306) has the molecular formula C13H20N6O3S and a molecular weight of 340.41 g/mol. Its IUPAC name is N-[4-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]carbamoyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]carbamoyl]-1,3-thiazol-2-yl]acetamide
PubChem CID171342306
Molecular FormulaC13H20N6O3S
Molecular Weight340.41 g/mol
Exact Mass340.13
IUPAC NameN-[4-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]carbamoyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C(=O)NNC(=O)CN2CCN(C)CC2)cs1
InChIInChI=1S/C13H20N6O3S/c1-9(20)14-13-15-10(8-23-13)12(22)17-16-11(21)7-19-5-3-18(2)4-6-19/h8H,3-7H2,1-2H3,(H,16,21)(H,17,22)(H,14,15,20)
InChIKeyVABCCSKAPBFNHB-UHFFFAOYSA-N
XLogP-0.89
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]carbamoyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]carbamoyl]-1,3-thiazol-2-yl]acetamide (CID 171342306) is N-[4-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]carbamoyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]carbamoyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]carbamoyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C(=O)NNC(=O)CN2CCN(C)CC2)cs1.
What is the InChIKey of N-[4-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]carbamoyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is VABCCSKAPBFNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O3S/c1-9(20)14-13-15-10(8-23-13)12(22)17-16-11(21)7-19-5-3-18(2)4-6-19/h8H,3-7H2,1-2H3,(H,16,21)(H,17,22)(H,14,15,20).
What are the key properties of N-[4-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]carbamoyl]-1,3-thiazol-2-yl]acetamide?
N-[4-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]carbamoyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 340.41 g/mol, XLogP of -0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]carbamoyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 171342306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).