N-[(4R)-4-[(4-aminophenyl)sulfanylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[1-ethoxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carboxamide

C35H47N5O4S2 — CID 145281792

IUPACN-[(4R)-4-[(4-aminophenyl)sulfanylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[1-ethoxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carboxamide
SMILESCCCCC(=O)N(C)C(CC(OCC)c1nc(C(=O)NC2Cc3ccccc3[C@H](C(=O)NSc3ccc(N)cc3)C2)cs1)C(C)C
InChIInChI=1S/C35H47N5O4S2/c1-6-8-13-32(41)40(5)30(22(3)4)20-31(44-7-2)35-38-29(21-45-35)34(43)37-25-18-23-11-9-10-12-27(23)28(19-25)33(42)39-46-26-16-14-24(36)15-17-26/h9-12,14-17,21-22,25,28,30-31H,6-8,13,18-20,36H2,1-5H3,(H,37,43)(H,39,42)/t25?,28-,30?,31?/m1/s1
InChIKeyVGGYKILYBXIAAZ-HRLVRPAQSA-N
MW665.93 g/mol
LogP6.52
Rot. Bonds15

About N-[(4R)-4-[(4-aminophenyl)sulfanylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[1-ethoxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carboxamide

N-[(4R)-4-[(4-aminophenyl)sulfanylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[1-ethoxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carboxamide (PubChem CID 145281792) has the molecular formula C35H47N5O4S2 and a molecular weight of 665.93 g/mol. Its IUPAC name is N-[(4R)-4-[(4-aminophenyl)sulfanylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[1-ethoxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4R)-4-[(4-aminophenyl)sulfanylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[1-ethoxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carboxamide
PubChem CID145281792
Molecular FormulaC35H47N5O4S2
Molecular Weight665.93 g/mol
Exact Mass665.31
IUPAC NameN-[(4R)-4-[(4-aminophenyl)sulfanylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[1-ethoxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carboxamide
SMILESCCCCC(=O)N(C)C(CC(OCC)c1nc(C(=O)NC2Cc3ccccc3[C@H](C(=O)NSc3ccc(N)cc3)C2)cs1)C(C)C
InChIInChI=1S/C35H47N5O4S2/c1-6-8-13-32(41)40(5)30(22(3)4)20-31(44-7-2)35-38-29(21-45-35)34(43)37-25-18-23-11-9-10-12-27(23)28(19-25)33(42)39-46-26-16-14-24(36)15-17-26/h9-12,14-17,21-22,25,28,30-31H,6-8,13,18-20,36H2,1-5H3,(H,37,43)(H,39,42)/t25?,28-,30?,31?/m1/s1
InChIKeyVGGYKILYBXIAAZ-HRLVRPAQSA-N
XLogP6.52
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.93
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(4R)-4-[(4-aminophenyl)sulfanylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[1-ethoxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-[(4-aminophenyl)sulfanylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[1-ethoxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(4R)-4-[(4-aminophenyl)sulfanylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[1-ethoxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carboxamide (CID 145281792) is N-[(4R)-4-[(4-aminophenyl)sulfanylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[1-ethoxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(4R)-4-[(4-aminophenyl)sulfanylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[1-ethoxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(4R)-4-[(4-aminophenyl)sulfanylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[1-ethoxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carboxamide is CCCCC(=O)N(C)C(CC(OCC)c1nc(C(=O)NC2Cc3ccccc3[C@H](C(=O)NSc3ccc(N)cc3)C2)cs1)C(C)C.
What is the InChIKey of N-[(4R)-4-[(4-aminophenyl)sulfanylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[1-ethoxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carboxamide?
The InChIKey is VGGYKILYBXIAAZ-HRLVRPAQSA-N. The full InChI is InChI=1S/C35H47N5O4S2/c1-6-8-13-32(41)40(5)30(22(3)4)20-31(44-7-2)35-38-29(21-45-35)34(43)37-25-18-23-11-9-10-12-27(23)28(19-25)33(42)39-46-26-16-14-24(36)15-17-26/h9-12,14-17,21-22,25,28,30-31H,6-8,13,18-20,36H2,1-5H3,(H,37,43)(H,39,42)/t25?,28-,30?,31?/m1/s1.
What are the key properties of N-[(4R)-4-[(4-aminophenyl)sulfanylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[1-ethoxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carboxamide?
N-[(4R)-4-[(4-aminophenyl)sulfanylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[1-ethoxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carboxamide has a molecular weight of 665.93 g/mol, XLogP of 6.52, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-4-[(4-aminophenyl)sulfanylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[1-ethoxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 145281792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).