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

C14H22N6O3S — CID 171355146

IUPACN-[4-[[3-(4-methylpiperazin-1-yl)propanoylamino]carbamoyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C(=O)NNC(=O)CCN2CCN(C)CC2)cs1
InChIInChI=1S/C14H22N6O3S/c1-10(21)15-14-16-11(9-24-14)13(23)18-17-12(22)3-4-20-7-5-19(2)6-8-20/h9H,3-8H2,1-2H3,(H,17,22)(H,18,23)(H,15,16,21)
InChIKeyQHDKABQHBSLPIX-UHFFFAOYSA-N
MW354.44 g/mol
LogP-0.50
Rot. Bonds5

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

N-[4-[[3-(4-methylpiperazin-1-yl)propanoylamino]carbamoyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 171355146) has the molecular formula C14H22N6O3S and a molecular weight of 354.44 g/mol. Its IUPAC name is N-[4-[[3-(4-methylpiperazin-1-yl)propanoylamino]carbamoyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[3-(4-methylpiperazin-1-yl)propanoylamino]carbamoyl]-1,3-thiazol-2-yl]acetamide
PubChem CID171355146
Molecular FormulaC14H22N6O3S
Molecular Weight354.44 g/mol
Exact Mass354.15
IUPAC NameN-[4-[[3-(4-methylpiperazin-1-yl)propanoylamino]carbamoyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C(=O)NNC(=O)CCN2CCN(C)CC2)cs1
InChIInChI=1S/C14H22N6O3S/c1-10(21)15-14-16-11(9-24-14)13(23)18-17-12(22)3-4-20-7-5-19(2)6-8-20/h9H,3-8H2,1-2H3,(H,17,22)(H,18,23)(H,15,16,21)
InChIKeyQHDKABQHBSLPIX-UHFFFAOYSA-N
XLogP-0.50
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 5-0.50
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-[[3-(4-methylpiperazin-1-yl)propanoylamino]carbamoyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-[[3-(4-methylpiperazin-1-yl)propanoylamino]carbamoyl]-1,3-thiazol-2-yl]acetamide (CID 171355146) is N-[4-[[3-(4-methylpiperazin-1-yl)propanoylamino]carbamoyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[[3-(4-methylpiperazin-1-yl)propanoylamino]carbamoyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[[3-(4-methylpiperazin-1-yl)propanoylamino]carbamoyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C(=O)NNC(=O)CCN2CCN(C)CC2)cs1.
What is the InChIKey of N-[4-[[3-(4-methylpiperazin-1-yl)propanoylamino]carbamoyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is QHDKABQHBSLPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O3S/c1-10(21)15-14-16-11(9-24-14)13(23)18-17-12(22)3-4-20-7-5-19(2)6-8-20/h9H,3-8H2,1-2H3,(H,17,22)(H,18,23)(H,15,16,21).
What are the key properties of N-[4-[[3-(4-methylpiperazin-1-yl)propanoylamino]carbamoyl]-1,3-thiazol-2-yl]acetamide?
N-[4-[[3-(4-methylpiperazin-1-yl)propanoylamino]carbamoyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 354.44 g/mol, XLogP of -0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(4-methylpiperazin-1-yl)propanoylamino]carbamoyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 171355146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).