2-[[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid

C13H13FN4O3S — CID 19768704

IUPAC2-[[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid
SMILESNc1nc(C(=O)NCCNC(=O)O)c(-c2cccc(F)c2)s1
InChIInChI=1S/C13H13FN4O3S/c14-8-3-1-2-7(6-8)10-9(18-12(15)22-10)11(19)16-4-5-17-13(20)21/h1-3,6,17H,4-5H2,(H2,15,18)(H,16,19)(H,20,21)
InChIKeyOHAYSEFHFRPDHZ-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.53
Rot. Bonds5

About 2-[[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid

2-[[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid (PubChem CID 19768704) has the molecular formula C13H13FN4O3S and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-[[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid.

Molecular Properties

Compound Name2-[[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid
PubChem CID19768704
Molecular FormulaC13H13FN4O3S
Molecular Weight324.34 g/mol
Exact Mass324.07
IUPAC Name2-[[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid
SMILESNc1nc(C(=O)NCCNC(=O)O)c(-c2cccc(F)c2)s1
InChIInChI=1S/C13H13FN4O3S/c14-8-3-1-2-7(6-8)10-9(18-12(15)22-10)11(19)16-4-5-17-13(20)21/h1-3,6,17H,4-5H2,(H2,15,18)(H,16,19)(H,20,21)
InChIKeyOHAYSEFHFRPDHZ-UHFFFAOYSA-N
XLogP1.53
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ro 41-1049
CID 5086
RO-41-1049 hydrochloride
CID 5311308
2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide
CID 2441480
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-methyl-5-[1-(methylamino)ethyl]-1,3-thiazol-2-yl]pentanamide
CID 44435460
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[1-(ethylamino)ethyl]-4-methyl-1,3-thiazol-2-yl]pentanamide
CID 44435463
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-methyl-5-[1-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazol-2-yl]pentanamide
CID 44435464
(2S)-N-[5-[1-(butylamino)ethyl]-4-methyl-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
CID 44435468
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-methyl-5-[1-(2-methylpropylamino)ethyl]-1,3-thiazol-2-yl]pentanamide
CID 44435470
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[4-methyl-5-[1-(3-methylbutylamino)ethyl]-1,3-thiazol-2-yl]pentanamide
CID 44435473
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[1-(3,3-dimethylbutylamino)ethyl]-4-methyl-1,3-thiazol-2-yl]pentanamide
CID 44435475
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[1-(dimethylamino)ethyl]-4-methyl-1,3-thiazol-2-yl]pentanamide
CID 44435476
5-ethyl-N-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 44527030

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid?
The IUPAC name of 2-[[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid (CID 19768704) is 2-[[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid.
What is the SMILES notation for 2-[[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid?
The canonical SMILES for 2-[[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid is Nc1nc(C(=O)NCCNC(=O)O)c(-c2cccc(F)c2)s1.
What is the InChIKey of 2-[[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid?
The InChIKey is OHAYSEFHFRPDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3S/c14-8-3-1-2-7(6-8)10-9(18-12(15)22-10)11(19)16-4-5-17-13(20)21/h1-3,6,17H,4-5H2,(H2,15,18)(H,16,19)(H,20,21).
What are the key properties of 2-[[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid?
2-[[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid has a molecular weight of 324.34 g/mol, XLogP of 1.53, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid is sourced from PubChem (CID 19768704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).