(3S)-2-(2-amino-5-fluorophenoxy)heptan-3-ol;N-[3-(dimethylamino)propyl]-4-methanimidoyl-5-(methylideneamino)-1,3-thiazole-2-carboxamide

C24H37FN6O3S — CID 145312311

IUPAC(3S)-2-(2-amino-5-fluorophenoxy)heptan-3-ol;N-[3-(dimethylamino)propyl]-4-methanimidoyl-5-(methylideneamino)-1,3-thiazole-2-carboxamide
SMILESCCCC[C@H](O)C(C)Oc1cc(F)ccc1N.[H]/N=C/c1nc(C(=O)NCCCN(C)C)sc1N=C
InChIInChI=1S/C13H20FNO2.C11H17N5OS/c1-3-4-5-12(16)9(2)17-13-8-10(14)6-7-11(13)15;1-13-10-8(7-12)15-11(18-10)9(17)14-5-4-6-16(2)3/h6-9,12,16H,3-5,15H2,1-2H3;7,12H,1,4-6H2,2-3H3,(H,14,17)/b;12-7+/t9?,12-;/m0./s1
InChIKeyFICJGTCZAOHCFL-XDQISYQOSA-N
MW508.66 g/mol
LogP3.88
Rot. Bonds13

About (3S)-2-(2-amino-5-fluorophenoxy)heptan-3-ol;N-[3-(dimethylamino)propyl]-4-methanimidoyl-5-(methylideneamino)-1,3-thiazole-2-carboxamide

(3S)-2-(2-amino-5-fluorophenoxy)heptan-3-ol;N-[3-(dimethylamino)propyl]-4-methanimidoyl-5-(methylideneamino)-1,3-thiazole-2-carboxamide (PubChem CID 145312311) has the molecular formula C24H37FN6O3S and a molecular weight of 508.66 g/mol. Its IUPAC name is (3S)-2-(2-amino-5-fluorophenoxy)heptan-3-ol;N-[3-(dimethylamino)propyl]-4-methanimidoyl-5-(methylideneamino)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name(3S)-2-(2-amino-5-fluorophenoxy)heptan-3-ol;N-[3-(dimethylamino)propyl]-4-methanimidoyl-5-(methylideneamino)-1,3-thiazole-2-carboxamide
PubChem CID145312311
Molecular FormulaC24H37FN6O3S
Molecular Weight508.66 g/mol
Exact Mass508.26
IUPAC Name(3S)-2-(2-amino-5-fluorophenoxy)heptan-3-ol;N-[3-(dimethylamino)propyl]-4-methanimidoyl-5-(methylideneamino)-1,3-thiazole-2-carboxamide
SMILESCCCC[C@H](O)C(C)Oc1cc(F)ccc1N.[H]/N=C/c1nc(C(=O)NCCCN(C)C)sc1N=C
InChIInChI=1S/C13H20FNO2.C11H17N5OS/c1-3-4-5-12(16)9(2)17-13-8-10(14)6-7-11(13)15;1-13-10-8(7-12)15-11(18-10)9(17)14-5-4-6-16(2)3/h6-9,12,16H,3-5,15H2,1-2H3;7,12H,1,4-6H2,2-3H3,(H,14,17)/b;12-7+/t9?,12-;/m0./s1
InChIKeyFICJGTCZAOHCFL-XDQISYQOSA-N
XLogP3.88
TPSA136.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(dimethylamino)propyl]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;4-fluoro-2-propan-2-yloxyaniline
CID 145312366
4-amino-N-[3-(dimethylamino)propyl]-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
CID 142836518
4-fluoro-2-[(2R)-1-methoxyhexan-2-yl]oxyaniline
CID 145312390
N-[3-(dimethylamino)propyl]-4-fluorobenzamide
CID 2249894
(2R)-N-[3-(dimethylamino)propyl]-2-(4-fluorophenoxy)butanamide
CID 99952368
N-[3-(dimethylamino)propyl]-7-(2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
CID 135333745
3-amino-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide
CID 93216779
4-amino-N-[3-(dimethylamino)propyl]-3-(2-methylprop-2-enoxy)benzamide
CID 82070061
(2S)-N-butyl-2-(2,5-difluorophenoxy)propanamide
CID 95973725
2-(2-amino-5-fluorophenoxy)-N-(2-methylpropyl)propanamide
CID 43116075
N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(2-fluoropropoxy)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 91808120
methyl 2-(2-amino-5-fluorophenyl)sulfanylhexanoate
CID 113373527

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(2-amino-5-fluorophenoxy)heptan-3-ol;N-[3-(dimethylamino)propyl]-4-methanimidoyl-5-(methylideneamino)-1,3-thiazole-2-carboxamide?
The IUPAC name of (3S)-2-(2-amino-5-fluorophenoxy)heptan-3-ol;N-[3-(dimethylamino)propyl]-4-methanimidoyl-5-(methylideneamino)-1,3-thiazole-2-carboxamide (CID 145312311) is (3S)-2-(2-amino-5-fluorophenoxy)heptan-3-ol;N-[3-(dimethylamino)propyl]-4-methanimidoyl-5-(methylideneamino)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for (3S)-2-(2-amino-5-fluorophenoxy)heptan-3-ol;N-[3-(dimethylamino)propyl]-4-methanimidoyl-5-(methylideneamino)-1,3-thiazole-2-carboxamide?
The canonical SMILES for (3S)-2-(2-amino-5-fluorophenoxy)heptan-3-ol;N-[3-(dimethylamino)propyl]-4-methanimidoyl-5-(methylideneamino)-1,3-thiazole-2-carboxamide is CCCC[C@H](O)C(C)Oc1cc(F)ccc1N.[H]/N=C/c1nc(C(=O)NCCCN(C)C)sc1N=C.
What is the InChIKey of (3S)-2-(2-amino-5-fluorophenoxy)heptan-3-ol;N-[3-(dimethylamino)propyl]-4-methanimidoyl-5-(methylideneamino)-1,3-thiazole-2-carboxamide?
The InChIKey is FICJGTCZAOHCFL-XDQISYQOSA-N. The full InChI is InChI=1S/C13H20FNO2.C11H17N5OS/c1-3-4-5-12(16)9(2)17-13-8-10(14)6-7-11(13)15;1-13-10-8(7-12)15-11(18-10)9(17)14-5-4-6-16(2)3/h6-9,12,16H,3-5,15H2,1-2H3;7,12H,1,4-6H2,2-3H3,(H,14,17)/b;12-7+/t9?,12-;/m0./s1.
What are the key properties of (3S)-2-(2-amino-5-fluorophenoxy)heptan-3-ol;N-[3-(dimethylamino)propyl]-4-methanimidoyl-5-(methylideneamino)-1,3-thiazole-2-carboxamide?
(3S)-2-(2-amino-5-fluorophenoxy)heptan-3-ol;N-[3-(dimethylamino)propyl]-4-methanimidoyl-5-(methylideneamino)-1,3-thiazole-2-carboxamide has a molecular weight of 508.66 g/mol, XLogP of 3.88, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(2-amino-5-fluorophenoxy)heptan-3-ol;N-[3-(dimethylamino)propyl]-4-methanimidoyl-5-(methylideneamino)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 145312311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).