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

C18H25N5OS — CID 46887077

IUPAC(3R)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)C[C@@H](C)c1ccccc1
InChIInChI=1S/C18H25N5OS/c1-12(14-7-4-3-5-8-14)11-16(24)23-17(19)21-10-6-9-15-13(2)22-18(20)25-15/h3-5,7-8,12H,6,9-11H2,1-2H3,(H2,20,22)(H3,19,21,23,24)/t12-/m1/s1
InChIKeyQFKNUCVKOWGNCX-GFCCVEGCSA-N
MW359.50 g/mol
LogP2.59
Rot. Bonds7

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

(3R)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide (PubChem CID 46887077) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is (3R)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide.

Molecular Properties

Compound Name(3R)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide
PubChem CID46887077
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name(3R)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)C[C@@H](C)c1ccccc1
InChIInChI=1S/C18H25N5OS/c1-12(14-7-4-3-5-8-14)11-16(24)23-17(19)21-10-6-9-15-13(2)22-18(20)25-15/h3-5,7-8,12H,6,9-11H2,1-2H3,(H2,20,22)(H3,19,21,23,24)/t12-/m1/s1
InChIKeyQFKNUCVKOWGNCX-GFCCVEGCSA-N
XLogP2.59
TPSA106.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.59
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 (3R)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide?
The IUPAC name of (3R)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide (CID 46887077) is (3R)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide.
What is the SMILES notation for (3R)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide?
The canonical SMILES for (3R)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)C[C@@H](C)c1ccccc1.
What is the InChIKey of (3R)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide?
The InChIKey is QFKNUCVKOWGNCX-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-12(14-7-4-3-5-8-14)11-16(24)23-17(19)21-10-6-9-15-13(2)22-18(20)25-15/h3-5,7-8,12H,6,9-11H2,1-2H3,(H2,20,22)(H3,19,21,23,24)/t12-/m1/s1.
What are the key properties of (3R)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide?
(3R)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide has a molecular weight of 359.50 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-phenylbutanamide is sourced from PubChem (CID 46887077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).