(3S)-3-amino-N-(6-aminohexyl)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide

C19H28N4OS — CID 167039816

IUPAC(3S)-3-amino-N-(6-aminohexyl)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide
SMILESCc1ncsc1-c1ccc([C@@H](N)CC(=O)NCCCCCCN)cc1
InChIInChI=1S/C19H28N4OS/c1-14-19(25-13-23-14)16-8-6-15(7-9-16)17(21)12-18(24)22-11-5-3-2-4-10-20/h6-9,13,17H,2-5,10-12,20-21H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeyBJXDGRPFKSKBCQ-KRWDZBQOSA-N
MW360.53 g/mol
LogP3.14
Rot. Bonds10

About (3S)-3-amino-N-(6-aminohexyl)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide

(3S)-3-amino-N-(6-aminohexyl)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide (PubChem CID 167039816) has the molecular formula C19H28N4OS and a molecular weight of 360.53 g/mol. Its IUPAC name is (3S)-3-amino-N-(6-aminohexyl)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide.

Molecular Properties

Compound Name(3S)-3-amino-N-(6-aminohexyl)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide
PubChem CID167039816
Molecular FormulaC19H28N4OS
Molecular Weight360.53 g/mol
Exact Mass360.20
IUPAC Name(3S)-3-amino-N-(6-aminohexyl)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide
SMILESCc1ncsc1-c1ccc([C@@H](N)CC(=O)NCCCCCCN)cc1
InChIInChI=1S/C19H28N4OS/c1-14-19(25-13-23-14)16-8-6-15(7-9-16)17(21)12-18(24)22-11-5-3-2-4-10-20/h6-9,13,17H,2-5,10-12,20-21H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeyBJXDGRPFKSKBCQ-KRWDZBQOSA-N
XLogP3.14
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-amino-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]acetate
CID 168909958
1-N-[9-[[(3S)-3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzene-1,4-dicarboxamide
CID 163985211
3-amino-N-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butyl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide;hydrochloride
CID 155011869
(2R)-2-amino-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethane-1,1-diol
CID 178069167
(3S)-N-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanamide
CID 154979709
(2S,4R)-N-[(1S)-3-(7-aminoheptylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 162504441
(2S,4R)-N-[(1S)-3-(10-aminodecylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 162504219
N-[9-[[3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzamide
CID 164705229
(1R)-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine
CID 146179187
2-(methylaminooxy)-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine
CID 176572970
[(1R)-2-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamic acid
CID 174157567
methyl 2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]acetate
CID 168910064

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-N-(6-aminohexyl)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide?
The IUPAC name of (3S)-3-amino-N-(6-aminohexyl)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide (CID 167039816) is (3S)-3-amino-N-(6-aminohexyl)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide.
What is the SMILES notation for (3S)-3-amino-N-(6-aminohexyl)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide?
The canonical SMILES for (3S)-3-amino-N-(6-aminohexyl)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide is Cc1ncsc1-c1ccc([C@@H](N)CC(=O)NCCCCCCN)cc1.
What is the InChIKey of (3S)-3-amino-N-(6-aminohexyl)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide?
The InChIKey is BJXDGRPFKSKBCQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28N4OS/c1-14-19(25-13-23-14)16-8-6-15(7-9-16)17(21)12-18(24)22-11-5-3-2-4-10-20/h6-9,13,17H,2-5,10-12,20-21H2,1H3,(H,22,24)/t17-/m0/s1.
What are the key properties of (3S)-3-amino-N-(6-aminohexyl)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide?
(3S)-3-amino-N-(6-aminohexyl)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide has a molecular weight of 360.53 g/mol, XLogP of 3.14, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-N-(6-aminohexyl)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanamide is sourced from PubChem (CID 167039816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).