5-(3-methoxypropylcarbamoylamino)-3-(4-nitrophenyl)-1,2-thiazole-4-carboxamide

C15H17N5O5S — CID 71620835

IUPAC5-(3-methoxypropylcarbamoylamino)-3-(4-nitrophenyl)-1,2-thiazole-4-carboxamide
SMILESCOCCCNC(=O)Nc1snc(-c2ccc([N+](=O)[O-])cc2)c1C(N)=O
InChIInChI=1S/C15H17N5O5S/c1-25-8-2-7-17-15(22)18-14-11(13(16)21)12(19-26-14)9-3-5-10(6-4-9)20(23)24/h3-6H,2,7-8H2,1H3,(H2,16,21)(H2,17,18,22)
InChIKeyRBGLFBWVOYONGT-UHFFFAOYSA-N
MW379.40 g/mol
LogP1.98
Rot. Bonds8

About 5-(3-methoxypropylcarbamoylamino)-3-(4-nitrophenyl)-1,2-thiazole-4-carboxamide

5-(3-methoxypropylcarbamoylamino)-3-(4-nitrophenyl)-1,2-thiazole-4-carboxamide (PubChem CID 71620835) has the molecular formula C15H17N5O5S and a molecular weight of 379.40 g/mol. Its IUPAC name is 5-(3-methoxypropylcarbamoylamino)-3-(4-nitrophenyl)-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-(3-methoxypropylcarbamoylamino)-3-(4-nitrophenyl)-1,2-thiazole-4-carboxamide
PubChem CID71620835
Molecular FormulaC15H17N5O5S
Molecular Weight379.40 g/mol
Exact Mass379.10
IUPAC Name5-(3-methoxypropylcarbamoylamino)-3-(4-nitrophenyl)-1,2-thiazole-4-carboxamide
SMILESCOCCCNC(=O)Nc1snc(-c2ccc([N+](=O)[O-])cc2)c1C(N)=O
InChIInChI=1S/C15H17N5O5S/c1-25-8-2-7-17-15(22)18-14-11(13(16)21)12(19-26-14)9-3-5-10(6-4-9)20(23)24/h3-6H,2,7-8H2,1H3,(H2,16,21)(H2,17,18,22)
InChIKeyRBGLFBWVOYONGT-UHFFFAOYSA-N
XLogP1.98
TPSA149.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 5-(3-methoxypropylcarbamoylamino)-3-(4-nitrophenyl)-1,2-thiazole-4-carboxamide?
The IUPAC name of 5-(3-methoxypropylcarbamoylamino)-3-(4-nitrophenyl)-1,2-thiazole-4-carboxamide (CID 71620835) is 5-(3-methoxypropylcarbamoylamino)-3-(4-nitrophenyl)-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 5-(3-methoxypropylcarbamoylamino)-3-(4-nitrophenyl)-1,2-thiazole-4-carboxamide?
The canonical SMILES for 5-(3-methoxypropylcarbamoylamino)-3-(4-nitrophenyl)-1,2-thiazole-4-carboxamide is COCCCNC(=O)Nc1snc(-c2ccc([N+](=O)[O-])cc2)c1C(N)=O.
What is the InChIKey of 5-(3-methoxypropylcarbamoylamino)-3-(4-nitrophenyl)-1,2-thiazole-4-carboxamide?
The InChIKey is RBGLFBWVOYONGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O5S/c1-25-8-2-7-17-15(22)18-14-11(13(16)21)12(19-26-14)9-3-5-10(6-4-9)20(23)24/h3-6H,2,7-8H2,1H3,(H2,16,21)(H2,17,18,22).
What are the key properties of 5-(3-methoxypropylcarbamoylamino)-3-(4-nitrophenyl)-1,2-thiazole-4-carboxamide?
5-(3-methoxypropylcarbamoylamino)-3-(4-nitrophenyl)-1,2-thiazole-4-carboxamide has a molecular weight of 379.40 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxypropylcarbamoylamino)-3-(4-nitrophenyl)-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 71620835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).