3-[[4-carbamoyl-3-(4-nitrophenyl)-1,2-thiazol-5-yl]carbamoylamino]propyl acetate

C16H17N5O6S — CID 71621784

IUPAC3-[[4-carbamoyl-3-(4-nitrophenyl)-1,2-thiazol-5-yl]carbamoylamino]propyl acetate
SMILESCC(=O)OCCCNC(=O)Nc1snc(-c2ccc([N+](=O)[O-])cc2)c1C(N)=O
InChIInChI=1S/C16H17N5O6S/c1-9(22)27-8-2-7-18-16(24)19-15-12(14(17)23)13(20-28-15)10-3-5-11(6-4-10)21(25)26/h3-6H,2,7-8H2,1H3,(H2,17,23)(H2,18,19,24)
InChIKeyFAPBVPAUCWORHN-UHFFFAOYSA-N
MW407.41 g/mol
LogP1.89
Rot. Bonds8

About 3-[[4-carbamoyl-3-(4-nitrophenyl)-1,2-thiazol-5-yl]carbamoylamino]propyl acetate

3-[[4-carbamoyl-3-(4-nitrophenyl)-1,2-thiazol-5-yl]carbamoylamino]propyl acetate (PubChem CID 71621784) has the molecular formula C16H17N5O6S and a molecular weight of 407.41 g/mol. Its IUPAC name is 3-[[4-carbamoyl-3-(4-nitrophenyl)-1,2-thiazol-5-yl]carbamoylamino]propyl acetate.

Molecular Properties

Compound Name3-[[4-carbamoyl-3-(4-nitrophenyl)-1,2-thiazol-5-yl]carbamoylamino]propyl acetate
PubChem CID71621784
Molecular FormulaC16H17N5O6S
Molecular Weight407.41 g/mol
Exact Mass407.09
IUPAC Name3-[[4-carbamoyl-3-(4-nitrophenyl)-1,2-thiazol-5-yl]carbamoylamino]propyl acetate
SMILESCC(=O)OCCCNC(=O)Nc1snc(-c2ccc([N+](=O)[O-])cc2)c1C(N)=O
InChIInChI=1S/C16H17N5O6S/c1-9(22)27-8-2-7-18-16(24)19-15-12(14(17)23)13(20-28-15)10-3-5-11(6-4-10)21(25)26/h3-6H,2,7-8H2,1H3,(H2,17,23)(H2,18,19,24)
InChIKeyFAPBVPAUCWORHN-UHFFFAOYSA-N
XLogP1.89
TPSA166.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 3-[[4-carbamoyl-3-(4-nitrophenyl)-1,2-thiazol-5-yl]carbamoylamino]propyl acetate?
The IUPAC name of 3-[[4-carbamoyl-3-(4-nitrophenyl)-1,2-thiazol-5-yl]carbamoylamino]propyl acetate (CID 71621784) is 3-[[4-carbamoyl-3-(4-nitrophenyl)-1,2-thiazol-5-yl]carbamoylamino]propyl acetate.
What is the SMILES notation for 3-[[4-carbamoyl-3-(4-nitrophenyl)-1,2-thiazol-5-yl]carbamoylamino]propyl acetate?
The canonical SMILES for 3-[[4-carbamoyl-3-(4-nitrophenyl)-1,2-thiazol-5-yl]carbamoylamino]propyl acetate is CC(=O)OCCCNC(=O)Nc1snc(-c2ccc([N+](=O)[O-])cc2)c1C(N)=O.
What is the InChIKey of 3-[[4-carbamoyl-3-(4-nitrophenyl)-1,2-thiazol-5-yl]carbamoylamino]propyl acetate?
The InChIKey is FAPBVPAUCWORHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O6S/c1-9(22)27-8-2-7-18-16(24)19-15-12(14(17)23)13(20-28-15)10-3-5-11(6-4-10)21(25)26/h3-6H,2,7-8H2,1H3,(H2,17,23)(H2,18,19,24).
What are the key properties of 3-[[4-carbamoyl-3-(4-nitrophenyl)-1,2-thiazol-5-yl]carbamoylamino]propyl acetate?
3-[[4-carbamoyl-3-(4-nitrophenyl)-1,2-thiazol-5-yl]carbamoylamino]propyl acetate has a molecular weight of 407.41 g/mol, XLogP of 1.89, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-carbamoyl-3-(4-nitrophenyl)-1,2-thiazol-5-yl]carbamoylamino]propyl acetate is sourced from PubChem (CID 71621784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).