tert-butyl N-[4-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate

C30H35N5O3S2 — CID 168950489

IUPACtert-butyl N-[4-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate
SMILESCN(C)c1cccc2c(SNc3cccc(-c4csc(NC(=O)CCCNC(=O)OC(C)(C)C)n4)c3)cccc12
InChIInChI=1S/C30H35N5O3S2/c1-30(2,3)38-29(37)31-17-9-16-27(36)33-28-32-24(19-39-28)20-10-6-11-21(18-20)34-40-26-15-8-12-22-23(26)13-7-14-25(22)35(4)5/h6-8,10-15,18-19,34H,9,16-17H2,1-5H3,(H,31,37)(H,32,33,36)
InChIKeyGHGFTULCMLJHAJ-UHFFFAOYSA-N
MW577.78 g/mol
LogP7.39
Rot. Bonds10

About tert-butyl N-[4-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate

tert-butyl N-[4-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate (PubChem CID 168950489) has the molecular formula C30H35N5O3S2 and a molecular weight of 577.78 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate
PubChem CID168950489
Molecular FormulaC30H35N5O3S2
Molecular Weight577.78 g/mol
Exact Mass577.22
IUPAC Nametert-butyl N-[4-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate
SMILESCN(C)c1cccc2c(SNc3cccc(-c4csc(NC(=O)CCCNC(=O)OC(C)(C)C)n4)c3)cccc12
InChIInChI=1S/C30H35N5O3S2/c1-30(2,3)38-29(37)31-17-9-16-27(36)33-28-32-24(19-39-28)20-10-6-11-21(18-20)34-40-26-15-8-12-22-23(26)13-7-14-25(22)35(4)5/h6-8,10-15,18-19,34H,9,16-17H2,1-5H3,(H,31,37)(H,32,33,36)
InChIKeyGHGFTULCMLJHAJ-UHFFFAOYSA-N
XLogP7.39
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.78
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoic acid
CID 168950480
tert-butyl N-[4-oxo-4-[[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]amino]butyl]carbamate
CID 8927471
tert-butyl N-[4-[3-(dimethylamino)phenyl]-1,3-thiazol-2-yl]carbamate
CID 162743793
tert-butyl N-[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 139370768
N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]-2-(2-hydroxyethylamino)acetamide
CID 168950503
tert-butyl N-[4-[(4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate
CID 47116057
tert-butyl N-[(5S)-5-amino-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]carbamate
CID 156819595
2-(diethoxyphosphorylamino)-N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]-1,3-thiazol-2-yl]acetamide
CID 170006216
tert-butyl N-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 139371491
6-(4-methylpiperazin-1-yl)-N-[4-[3-[(4-pentylphenyl)sulfanylamino]phenyl]-1,3-thiazol-2-yl]hexanamide
CID 168950451
tert-butyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate
CID 73031692
N,N'-bis[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]hexanediamide
CID 3376652

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate (CID 168950489) is tert-butyl N-[4-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate is CN(C)c1cccc2c(SNc3cccc(-c4csc(NC(=O)CCCNC(=O)OC(C)(C)C)n4)c3)cccc12.
What is the InChIKey of tert-butyl N-[4-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate?
The InChIKey is GHGFTULCMLJHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3S2/c1-30(2,3)38-29(37)31-17-9-16-27(36)33-28-32-24(19-39-28)20-10-6-11-21(18-20)34-40-26-15-8-12-22-23(26)13-7-14-25(22)35(4)5/h6-8,10-15,18-19,34H,9,16-17H2,1-5H3,(H,31,37)(H,32,33,36).
What are the key properties of tert-butyl N-[4-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate?
tert-butyl N-[4-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate has a molecular weight of 577.78 g/mol, XLogP of 7.39, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 168950489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).