5-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid

C26H26N4O3S2 — CID 168950480

IUPAC5-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid
SMILESCN(C)c1cccc2c(SNc3cccc(-c4csc(NC(=O)CCCC(=O)O)n4)c3)cccc12
InChIInChI=1S/C26H26N4O3S2/c1-30(2)22-11-4-10-20-19(22)9-5-12-23(20)35-29-18-8-3-7-17(15-18)21-16-34-26(27-21)28-24(31)13-6-14-25(32)33/h3-5,7-12,15-16,29H,6,13-14H2,1-2H3,(H,32,33)(H,27,28,31)
InChIKeyYOJLMGVEENEWOH-UHFFFAOYSA-N
MW506.65 g/mol
LogP6.34
Rot. Bonds10

About 5-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid

5-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid (PubChem CID 168950480) has the molecular formula C26H26N4O3S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is 5-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid
PubChem CID168950480
Molecular FormulaC26H26N4O3S2
Molecular Weight506.65 g/mol
Exact Mass506.14
IUPAC Name5-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid
SMILESCN(C)c1cccc2c(SNc3cccc(-c4csc(NC(=O)CCCC(=O)O)n4)c3)cccc12
InChIInChI=1S/C26H26N4O3S2/c1-30(2)22-11-4-10-20-19(22)9-5-12-23(20)35-29-18-8-3-7-17(15-18)21-16-34-26(27-21)28-24(31)13-6-14-25(32)33/h3-5,7-12,15-16,29H,6,13-14H2,1-2H3,(H,32,33)(H,27,28,31)
InChIKeyYOJLMGVEENEWOH-UHFFFAOYSA-N
XLogP6.34
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate
CID 168950489
8-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid
CID 53323224
4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid
CID 804919
N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]-2-(2-hydroxyethylamino)acetamide
CID 168950503
2-(diethoxyphosphorylamino)-N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]-1,3-thiazol-2-yl]acetamide
CID 170006216
S-[4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butyl] 2-methylpropanethioate
CID 163269958
6-(4-methylpiperazin-1-yl)-N-[4-[3-[(4-pentylphenyl)sulfanylamino]phenyl]-1,3-thiazol-2-yl]hexanamide
CID 168950451
4-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18895413
[3-(2-benzamido-1,3-thiazol-4-yl)phenyl]-[5-(dimethylamino)naphthalen-1-yl]sulfamic acid
CID 175291257
4-(2,6-dimethylphenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 108769761
N-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]butanamide
CID 18899156
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)octadecanamide
CID 108733431

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid (CID 168950480) is 5-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid is CN(C)c1cccc2c(SNc3cccc(-c4csc(NC(=O)CCCC(=O)O)n4)c3)cccc12.
What is the InChIKey of 5-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is YOJLMGVEENEWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S2/c1-30(2)22-11-4-10-20-19(22)9-5-12-23(20)35-29-18-8-3-7-17(15-18)21-16-34-26(27-21)28-24(31)13-6-14-25(32)33/h3-5,7-12,15-16,29H,6,13-14H2,1-2H3,(H,32,33)(H,27,28,31).
What are the key properties of 5-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid?
5-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 506.65 g/mol, XLogP of 6.34, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 168950480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).