N-[4-[2-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide

C17H23N5OS — CID 71525141

IUPACN-[4-[2-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(CCc2ccc(N/C(N)=N/C(C)C)cc2)cs1
InChIInChI=1S/C17H23N5OS/c1-11(2)19-16(18)21-14-7-4-13(5-8-14)6-9-15-10-24-17(22-15)20-12(3)23/h4-5,7-8,10-11H,6,9H2,1-3H3,(H3,18,19,21)(H,20,22,23)
InChIKeyMAGISGXUSXDIJE-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.02
Rot. Bonds6

About N-[4-[2-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide

N-[4-[2-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 71525141) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is N-[4-[2-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
PubChem CID71525141
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC NameN-[4-[2-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(CCc2ccc(N/C(N)=N/C(C)C)cc2)cs1
InChIInChI=1S/C17H23N5OS/c1-11(2)19-16(18)21-14-7-4-13(5-8-14)6-9-15-10-24-17(22-15)20-12(3)23/h4-5,7-8,10-11H,6,9H2,1-3H3,(H3,18,19,21)(H,20,22,23)
InChIKeyMAGISGXUSXDIJE-UHFFFAOYSA-N
XLogP3.02
TPSA92.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-[2-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide (CID 71525141) is N-[4-[2-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[2-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[2-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(CCc2ccc(N/C(N)=N/C(C)C)cc2)cs1.
What is the InChIKey of N-[4-[2-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is MAGISGXUSXDIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-11(2)19-16(18)21-14-7-4-13(5-8-14)6-9-15-10-24-17(22-15)20-12(3)23/h4-5,7-8,10-11H,6,9H2,1-3H3,(H3,18,19,21)(H,20,22,23).
What are the key properties of N-[4-[2-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide?
N-[4-[2-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 345.47 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 71525141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).