6-[[(Z)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enoyl]amino]hexanoic acid

C13H18N4O3S — CID 108845290

IUPAC6-[[(Z)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enoyl]amino]hexanoic acid
SMILESN#C/C(=C/NC1=NCCS1)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C13H18N4O3S/c14-8-10(9-17-13-16-6-7-21-13)12(20)15-5-3-1-2-4-11(18)19/h9H,1-7H2,(H,15,20)(H,16,17)(H,18,19)/b10-9-
InChIKeyLFOVKFDLYYAJBM-KTKRTIGZSA-N
MW310.38 g/mol
LogP0.85
Rot. Bonds8

About 6-[[(Z)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enoyl]amino]hexanoic acid

6-[[(Z)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enoyl]amino]hexanoic acid (PubChem CID 108845290) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 6-[[(Z)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(Z)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enoyl]amino]hexanoic acid
PubChem CID108845290
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name6-[[(Z)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enoyl]amino]hexanoic acid
SMILESN#C/C(=C/NC1=NCCS1)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C13H18N4O3S/c14-8-10(9-17-13-16-6-7-21-13)12(20)15-5-3-1-2-4-11(18)19/h9H,1-7H2,(H,15,20)(H,16,17)(H,18,19)/b10-9-
InChIKeyLFOVKFDLYYAJBM-KTKRTIGZSA-N
XLogP0.85
TPSA114.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[[(Z)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enoyl]amino]hexanoic acid with MolForge

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Related Compounds

(Z)-N-benzyl-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enamide
CID 108842319
6-[[(Z)-3-(2-carboxyethylamino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845044
6-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845275
6-[[(Z)-3-(2-acetamidoethylamino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845300
6-[[(Z)-2-cyano-3-(3-hydroxypropylamino)prop-2-enoyl]amino]hexanoic acid
CID 108845218
6-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]hexanoic acid
CID 108845264
4-[[(Z)-3-(4-chloroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108845906
(Z)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855351
6-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845222
6-[[(Z)-2-cyano-3-(3-methylanilino)prop-2-enoyl]amino]hexanoic acid
CID 108845154
6-[[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]amino]hexanoic acid
CID 108845258
6-[[(Z)-2-cyano-3-(2,4-dimethylanilino)prop-2-enoyl]amino]hexanoic acid
CID 108845152

Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enoyl]amino]hexanoic acid?
The IUPAC name of 6-[[(Z)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enoyl]amino]hexanoic acid (CID 108845290) is 6-[[(Z)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(Z)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(Z)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enoyl]amino]hexanoic acid is N#C/C(=C/NC1=NCCS1)C(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[[(Z)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enoyl]amino]hexanoic acid?
The InChIKey is LFOVKFDLYYAJBM-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H18N4O3S/c14-8-10(9-17-13-16-6-7-21-13)12(20)15-5-3-1-2-4-11(18)19/h9H,1-7H2,(H,15,20)(H,16,17)(H,18,19)/b10-9-.
What are the key properties of 6-[[(Z)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enoyl]amino]hexanoic acid?
6-[[(Z)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enoyl]amino]hexanoic acid has a molecular weight of 310.38 g/mol, XLogP of 0.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(Z)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 108845290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).