N-[[5-[2-[[N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide

C22H21N5O2S — CID 54367460

IUPACN-[[5-[2-[[N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2csc(N/C(N)=N/Cc3cccc4ccccc34)n2)o1
InChIInChI=1S/C22H21N5O2S/c1-14(28)24-12-17-9-10-20(29-17)19-13-30-22(26-19)27-21(23)25-11-16-7-4-6-15-5-2-3-8-18(15)16/h2-10,13H,11-12H2,1H3,(H,24,28)(H3,23,25,26,27)
InChIKeyUQTKQRHCNPBLKM-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.12
Rot. Bonds6

About N-[[5-[2-[[N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide

N-[[5-[2-[[N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide (PubChem CID 54367460) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[[5-[2-[[N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[2-[[N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
PubChem CID54367460
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC NameN-[[5-[2-[[N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2csc(N/C(N)=N/Cc3cccc4ccccc34)n2)o1
InChIInChI=1S/C22H21N5O2S/c1-14(28)24-12-17-9-10-20(29-17)19-13-30-22(26-19)27-21(23)25-11-16-7-4-6-15-5-2-3-8-18(15)16/h2-10,13H,11-12H2,1H3,(H,24,28)(H3,23,25,26,27)
InChIKeyUQTKQRHCNPBLKM-UHFFFAOYSA-N
XLogP4.12
TPSA105.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 54210566
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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[[N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide?
The IUPAC name of N-[[5-[2-[[N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide (CID 54367460) is N-[[5-[2-[[N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-[2-[[N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[2-[[N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide is CC(=O)NCc1ccc(-c2csc(N/C(N)=N/Cc3cccc4ccccc34)n2)o1.
What is the InChIKey of N-[[5-[2-[[N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide?
The InChIKey is UQTKQRHCNPBLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-14(28)24-12-17-9-10-20(29-17)19-13-30-22(26-19)27-21(23)25-11-16-7-4-6-15-5-2-3-8-18(15)16/h2-10,13H,11-12H2,1H3,(H,24,28)(H3,23,25,26,27).
What are the key properties of N-[[5-[2-[[N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide?
N-[[5-[2-[[N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide has a molecular weight of 419.51 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[[N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide is sourced from PubChem (CID 54367460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).