N-[5-(4-methylsulfonylphenyl)-4-[4-[3-(2,2,4,4-tetramethylpentan-3-ylamino)propyl]phenyl]-1,3-thiazol-2-yl]acetamide

C30H41N3O3S2 — CID 87985839

IUPACN-[5-(4-methylsulfonylphenyl)-4-[4-[3-(2,2,4,4-tetramethylpentan-3-ylamino)propyl]phenyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(-c2ccc(CCCNC(C(C)(C)C)C(C)(C)C)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C30H41N3O3S2/c1-20(34)32-28-33-25(26(37-28)23-15-17-24(18-16-23)38(8,35)36)22-13-11-21(12-14-22)10-9-19-31-27(29(2,3)4)30(5,6)7/h11-18,27,31H,9-10,19H2,1-8H3,(H,32,33,34)
InChIKeyQYQUVPJIYAPITG-UHFFFAOYSA-N
MW555.81 g/mol
LogP6.82
Rot. Bonds9

About N-[5-(4-methylsulfonylphenyl)-4-[4-[3-(2,2,4,4-tetramethylpentan-3-ylamino)propyl]phenyl]-1,3-thiazol-2-yl]acetamide

N-[5-(4-methylsulfonylphenyl)-4-[4-[3-(2,2,4,4-tetramethylpentan-3-ylamino)propyl]phenyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 87985839) has the molecular formula C30H41N3O3S2 and a molecular weight of 555.81 g/mol. Its IUPAC name is N-[5-(4-methylsulfonylphenyl)-4-[4-[3-(2,2,4,4-tetramethylpentan-3-ylamino)propyl]phenyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-(4-methylsulfonylphenyl)-4-[4-[3-(2,2,4,4-tetramethylpentan-3-ylamino)propyl]phenyl]-1,3-thiazol-2-yl]acetamide
PubChem CID87985839
Molecular FormulaC30H41N3O3S2
Molecular Weight555.81 g/mol
Exact Mass555.26
IUPAC NameN-[5-(4-methylsulfonylphenyl)-4-[4-[3-(2,2,4,4-tetramethylpentan-3-ylamino)propyl]phenyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(-c2ccc(CCCNC(C(C)(C)C)C(C)(C)C)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C30H41N3O3S2/c1-20(34)32-28-33-25(26(37-28)23-15-17-24(18-16-23)38(8,35)36)22-13-11-21(12-14-22)10-9-19-31-27(29(2,3)4)30(5,6)7/h11-18,27,31H,9-10,19H2,1-8H3,(H,32,33,34)
InChIKeyQYQUVPJIYAPITG-UHFFFAOYSA-N
XLogP6.82
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.81
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[4-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]phenyl]ethyl]carbamate
CID 91157713
[4-[2-acetamido-4-[4-(3-aminopropyl)phenyl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid
CID 174499618
[2-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]phenyl] prop-2-enoate
CID 87985554
[1-[[4-[2-[2-acetamido-5-(4-methylsulfonylphenyl)-1,3-thiazol-4-yl]ethyl]phenyl]methylamino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate
CID 91264226
N-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine;ethane
CID 142982468
1-(4-hydroxybutyl)-3-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea
CID 11326568
2-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid
CID 86616200
2-(benzenesulfonyl)-N-(4,5-diphenyl-1,3-thiazol-2-yl)acetamide
CID 18573228
[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl] acetate
CID 87845143
N-[4-[2-[4-[(2-amino-2-hydrazinylideneethyl)amino]phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 154455345
ethyl 2-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 22911825
N-ethyl-3-(4-methylsulfonylphenyl)propan-1-amine
CID 98015477

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methylsulfonylphenyl)-4-[4-[3-(2,2,4,4-tetramethylpentan-3-ylamino)propyl]phenyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-(4-methylsulfonylphenyl)-4-[4-[3-(2,2,4,4-tetramethylpentan-3-ylamino)propyl]phenyl]-1,3-thiazol-2-yl]acetamide (CID 87985839) is N-[5-(4-methylsulfonylphenyl)-4-[4-[3-(2,2,4,4-tetramethylpentan-3-ylamino)propyl]phenyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-(4-methylsulfonylphenyl)-4-[4-[3-(2,2,4,4-tetramethylpentan-3-ylamino)propyl]phenyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-(4-methylsulfonylphenyl)-4-[4-[3-(2,2,4,4-tetramethylpentan-3-ylamino)propyl]phenyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(-c2ccc(CCCNC(C(C)(C)C)C(C)(C)C)cc2)c(-c2ccc(S(C)(=O)=O)cc2)s1.
What is the InChIKey of N-[5-(4-methylsulfonylphenyl)-4-[4-[3-(2,2,4,4-tetramethylpentan-3-ylamino)propyl]phenyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is QYQUVPJIYAPITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O3S2/c1-20(34)32-28-33-25(26(37-28)23-15-17-24(18-16-23)38(8,35)36)22-13-11-21(12-14-22)10-9-19-31-27(29(2,3)4)30(5,6)7/h11-18,27,31H,9-10,19H2,1-8H3,(H,32,33,34).
What are the key properties of N-[5-(4-methylsulfonylphenyl)-4-[4-[3-(2,2,4,4-tetramethylpentan-3-ylamino)propyl]phenyl]-1,3-thiazol-2-yl]acetamide?
N-[5-(4-methylsulfonylphenyl)-4-[4-[3-(2,2,4,4-tetramethylpentan-3-ylamino)propyl]phenyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 555.81 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methylsulfonylphenyl)-4-[4-[3-(2,2,4,4-tetramethylpentan-3-ylamino)propyl]phenyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 87985839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).