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

C16H21N5O2S — CID 54210566

IUPACN-[[5-[2-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2csc(N/C(N)=N/CC=C(C)C)n2)o1
InChIInChI=1S/C16H21N5O2S/c1-10(2)6-7-18-15(17)21-16-20-13(9-24-16)14-5-4-12(23-14)8-19-11(3)22/h4-6,9H,7-8H2,1-3H3,(H,19,22)(H3,17,18,20,21)
InChIKeyPVQQLFBIHFFNQQ-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.73
Rot. Bonds6

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

N-[[5-[2-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide (PubChem CID 54210566) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[[5-[2-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[2-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
PubChem CID54210566
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC NameN-[[5-[2-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2csc(N/C(N)=N/CC=C(C)C)n2)o1
InChIInChI=1S/C16H21N5O2S/c1-10(2)6-7-18-15(17)21-16-20-13(9-24-16)14-5-4-12(23-14)8-19-11(3)22/h4-6,9H,7-8H2,1-3H3,(H,19,22)(H3,17,18,20,21)
InChIKeyPVQQLFBIHFFNQQ-UHFFFAOYSA-N
XLogP2.73
TPSA105.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.73
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[5-[2-[[N'-[3-(furan-2-yl)propyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 10762802
N-[[5-[2-[[N'-(cyclohexylmethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 10384861
N-[[5-[2-[[N'-[2-(2-methoxyethoxy)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 54534077
N-[[5-[2-[[N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 54367460
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(methylamino)acetamide
CID 119696349
N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide;oxalic acid
CID 67808397
(2R)-N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-aminopropanamide;hydrochloride
CID 119274954
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-7-aminoheptanamide
CID 119696335
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-methylsulfanylacetamide
CID 51263114
N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-3-aminobutanamide;hydrochloride
CID 119696366
N-[[5-[2-(2-aminoethyliminomethylamino)-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 67768656
(2S)-N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-amino-4-methylpentanamide
CID 119696379

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide?
The IUPAC name of N-[[5-[2-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide (CID 54210566) is N-[[5-[2-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-[2-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[2-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide is CC(=O)NCc1ccc(-c2csc(N/C(N)=N/CC=C(C)C)n2)o1.
What is the InChIKey of N-[[5-[2-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide?
The InChIKey is PVQQLFBIHFFNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-10(2)6-7-18-15(17)21-16-20-13(9-24-16)14-5-4-12(23-14)8-19-11(3)22/h4-6,9H,7-8H2,1-3H3,(H,19,22)(H3,17,18,20,21).
What are the key properties of N-[[5-[2-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide?
N-[[5-[2-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide has a molecular weight of 347.44 g/mol, XLogP of 2.73, 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'-(3-methylbut-2-enyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide is sourced from PubChem (CID 54210566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).