N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide

C17H23N5OS — CID 71458814

IUPACN-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)CCc1ccccc1
InChIInChI=1S/C17H23N5OS/c1-12-14(24-17(19)21-12)8-5-11-20-16(18)22-15(23)10-9-13-6-3-2-4-7-13/h2-4,6-7H,5,8-11H2,1H3,(H2,19,21)(H3,18,20,22,23)
InChIKeyXGVWNOKCOMYVSW-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.03
Rot. Bonds7

About N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide

N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide (PubChem CID 71458814) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide
PubChem CID71458814
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC NameN-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)CCc1ccccc1
InChIInChI=1S/C17H23N5OS/c1-12-14(24-17(19)21-12)8-5-11-20-16(18)22-15(23)10-9-13-6-3-2-4-7-13/h2-4,6-7H,5,8-11H2,1H3,(H2,19,21)(H3,18,20,22,23)
InChIKeyXGVWNOKCOMYVSW-UHFFFAOYSA-N
XLogP2.03
TPSA106.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide?
The IUPAC name of N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide (CID 71458814) is N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide.
What is the SMILES notation for N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide?
The canonical SMILES for N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)CCc1ccccc1.
What is the InChIKey of N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide?
The InChIKey is XGVWNOKCOMYVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-12-14(24-17(19)21-12)8-5-11-20-16(18)22-15(23)10-9-13-6-3-2-4-7-13/h2-4,6-7H,5,8-11H2,1H3,(H2,19,21)(H3,18,20,22,23).
What are the key properties of N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide?
N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide has a molecular weight of 345.47 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide is sourced from PubChem (CID 71458814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).