N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propanamide

C21H23N5O4S — CID 155515953

IUPACN-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propanamide
SMILESO=C(CCN1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)Nc1nc(-c2ccco2)cs1
InChIInChI=1S/C21H23N5O4S/c27-20(23-21-22-18(15-31-21)19-5-2-12-30-19)6-7-24-8-10-25(11-9-24)14-16-3-1-4-17(13-16)26(28)29/h1-5,12-13,15H,6-11,14H2,(H,22,23,27)
InChIKeyBPPHJYHKZOXQCY-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.46
Rot. Bonds8

About N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propanamide

N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propanamide (PubChem CID 155515953) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propanamide
PubChem CID155515953
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC NameN-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propanamide
SMILESO=C(CCN1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)Nc1nc(-c2ccco2)cs1
InChIInChI=1S/C21H23N5O4S/c27-20(23-21-22-18(15-31-21)19-5-2-12-30-19)6-7-24-8-10-25(11-9-24)14-16-3-1-4-17(13-16)26(28)29/h1-5,12-13,15H,6-11,14H2,(H,22,23,27)
InChIKeyBPPHJYHKZOXQCY-UHFFFAOYSA-N
XLogP3.46
TPSA104.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propanamide?
The IUPAC name of N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propanamide (CID 155515953) is N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propanamide is O=C(CCN1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)Nc1nc(-c2ccco2)cs1.
What is the InChIKey of N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propanamide?
The InChIKey is BPPHJYHKZOXQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c27-20(23-21-22-18(15-31-21)19-5-2-12-30-19)6-7-24-8-10-25(11-9-24)14-16-3-1-4-17(13-16)26(28)29/h1-5,12-13,15H,6-11,14H2,(H,22,23,27).
What are the key properties of N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propanamide?
N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propanamide has a molecular weight of 441.51 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 155515953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).