N-(4-carbamimidoylphenyl)-N'-[1-[4-morpholin-4-ylsulfonyl-3-(1,3-thiazol-2-yl)phenyl]ethyl]propanediamide

C25H28N6O5S2 — CID 59506230

IUPACN-(4-carbamimidoylphenyl)-N'-[1-[4-morpholin-4-ylsulfonyl-3-(1,3-thiazol-2-yl)phenyl]ethyl]propanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CC(=O)NC(C)c2ccc(S(=O)(=O)N3CCOCC3)c(-c3nccs3)c2)cc1
InChIInChI=1S/C25H28N6O5S2/c1-16(29-22(32)15-23(33)30-19-5-2-17(3-6-19)24(26)27)18-4-7-21(20(14-18)25-28-8-13-37-25)38(34,35)31-9-11-36-12-10-31/h2-8,13-14,16H,9-12,15H2,1H3,(H3,26,27)(H,29,32)(H,30,33)
InChIKeyFAKSRTLFIPQKIW-UHFFFAOYSA-N
MW556.67 g/mol
LogP2.32
Rot. Bonds9

About N-(4-carbamimidoylphenyl)-N'-[1-[4-morpholin-4-ylsulfonyl-3-(1,3-thiazol-2-yl)phenyl]ethyl]propanediamide

N-(4-carbamimidoylphenyl)-N'-[1-[4-morpholin-4-ylsulfonyl-3-(1,3-thiazol-2-yl)phenyl]ethyl]propanediamide (PubChem CID 59506230) has the molecular formula C25H28N6O5S2 and a molecular weight of 556.67 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-N'-[1-[4-morpholin-4-ylsulfonyl-3-(1,3-thiazol-2-yl)phenyl]ethyl]propanediamide.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-N'-[1-[4-morpholin-4-ylsulfonyl-3-(1,3-thiazol-2-yl)phenyl]ethyl]propanediamide
PubChem CID59506230
Molecular FormulaC25H28N6O5S2
Molecular Weight556.67 g/mol
Exact Mass556.16
IUPAC NameN-(4-carbamimidoylphenyl)-N'-[1-[4-morpholin-4-ylsulfonyl-3-(1,3-thiazol-2-yl)phenyl]ethyl]propanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CC(=O)NC(C)c2ccc(S(=O)(=O)N3CCOCC3)c(-c3nccs3)c2)cc1
InChIInChI=1S/C25H28N6O5S2/c1-16(29-22(32)15-23(33)30-19-5-2-17(3-6-19)24(26)27)18-4-7-21(20(14-18)25-28-8-13-37-25)38(34,35)31-9-11-36-12-10-31/h2-8,13-14,16H,9-12,15H2,1H3,(H3,26,27)(H,29,32)(H,30,33)
InChIKeyFAKSRTLFIPQKIW-UHFFFAOYSA-N
XLogP2.32
TPSA167.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.67
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-(4-carbamimidoylphenyl)-N'-[1-[4-morpholin-4-ylsulfonyl-3-(1,3-thiazol-2-yl)phenyl]ethyl]propanediamide?
The IUPAC name of N-(4-carbamimidoylphenyl)-N'-[1-[4-morpholin-4-ylsulfonyl-3-(1,3-thiazol-2-yl)phenyl]ethyl]propanediamide (CID 59506230) is N-(4-carbamimidoylphenyl)-N'-[1-[4-morpholin-4-ylsulfonyl-3-(1,3-thiazol-2-yl)phenyl]ethyl]propanediamide.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-N'-[1-[4-morpholin-4-ylsulfonyl-3-(1,3-thiazol-2-yl)phenyl]ethyl]propanediamide?
The canonical SMILES for N-(4-carbamimidoylphenyl)-N'-[1-[4-morpholin-4-ylsulfonyl-3-(1,3-thiazol-2-yl)phenyl]ethyl]propanediamide is [H]/N=C(\N)c1ccc(NC(=O)CC(=O)NC(C)c2ccc(S(=O)(=O)N3CCOCC3)c(-c3nccs3)c2)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-N'-[1-[4-morpholin-4-ylsulfonyl-3-(1,3-thiazol-2-yl)phenyl]ethyl]propanediamide?
The InChIKey is FAKSRTLFIPQKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O5S2/c1-16(29-22(32)15-23(33)30-19-5-2-17(3-6-19)24(26)27)18-4-7-21(20(14-18)25-28-8-13-37-25)38(34,35)31-9-11-36-12-10-31/h2-8,13-14,16H,9-12,15H2,1H3,(H3,26,27)(H,29,32)(H,30,33).
What are the key properties of N-(4-carbamimidoylphenyl)-N'-[1-[4-morpholin-4-ylsulfonyl-3-(1,3-thiazol-2-yl)phenyl]ethyl]propanediamide?
N-(4-carbamimidoylphenyl)-N'-[1-[4-morpholin-4-ylsulfonyl-3-(1,3-thiazol-2-yl)phenyl]ethyl]propanediamide has a molecular weight of 556.67 g/mol, XLogP of 2.32, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-N'-[1-[4-morpholin-4-ylsulfonyl-3-(1,3-thiazol-2-yl)phenyl]ethyl]propanediamide is sourced from PubChem (CID 59506230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).