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

C9H11ClN4O3S — CID 171357552

IUPACN-[4-[(3-chloropropanoylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C(=O)NNC(=O)CCCl)cs1
InChIInChI=1S/C9H11ClN4O3S/c1-5(15)11-9-12-6(4-18-9)8(17)14-13-7(16)2-3-10/h4H,2-3H2,1H3,(H,13,16)(H,14,17)(H,11,12,15)
InChIKeyRVGINFNZCZCXTN-UHFFFAOYSA-N
MW290.73 g/mol
LogP0.49
Rot. Bonds4

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

N-[4-[(3-chloropropanoylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 171357552) has the molecular formula C9H11ClN4O3S and a molecular weight of 290.73 g/mol. Its IUPAC name is N-[4-[(3-chloropropanoylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[(3-chloropropanoylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide
PubChem CID171357552
Molecular FormulaC9H11ClN4O3S
Molecular Weight290.73 g/mol
Exact Mass290.02
IUPAC NameN-[4-[(3-chloropropanoylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C(=O)NNC(=O)CCCl)cs1
InChIInChI=1S/C9H11ClN4O3S/c1-5(15)11-9-12-6(4-18-9)8(17)14-13-7(16)2-3-10/h4H,2-3H2,1H3,(H,13,16)(H,14,17)(H,11,12,15)
InChIKeyRVGINFNZCZCXTN-UHFFFAOYSA-N
XLogP0.49
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-chloropropanoylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-[(3-chloropropanoylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide (CID 171357552) is N-[4-[(3-chloropropanoylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[(3-chloropropanoylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[(3-chloropropanoylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C(=O)NNC(=O)CCCl)cs1.
What is the InChIKey of N-[4-[(3-chloropropanoylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is RVGINFNZCZCXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O3S/c1-5(15)11-9-12-6(4-18-9)8(17)14-13-7(16)2-3-10/h4H,2-3H2,1H3,(H,13,16)(H,14,17)(H,11,12,15).
What are the key properties of N-[4-[(3-chloropropanoylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide?
N-[4-[(3-chloropropanoylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 290.73 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-chloropropanoylamino)carbamoyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 171357552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).