N-[5-[(4-methylsulfinylphenyl)methyl]-4-[2-[4-(2,2,4,4-tetramethylpentan-3-ylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide

C30H41N3O2S2 — CID 87984770

IUPACN-[5-[(4-methylsulfinylphenyl)methyl]-4-[2-[4-(2,2,4,4-tetramethylpentan-3-ylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(CCc2ccc(NC(C(C)(C)C)C(C)(C)C)cc2)c(Cc2ccc(S(C)=O)cc2)s1
InChIInChI=1S/C30H41N3O2S2/c1-20(34)31-28-33-25(26(36-28)19-22-11-16-24(17-12-22)37(8)35)18-13-21-9-14-23(15-10-21)32-27(29(2,3)4)30(5,6)7/h9-12,14-17,27,32H,13,18-19H2,1-8H3,(H,31,33,34)
InChIKeyMRWMFEGCRMACFF-UHFFFAOYSA-N
MW539.81 g/mol
LogP7.09
Rot. Bonds9

About N-[5-[(4-methylsulfinylphenyl)methyl]-4-[2-[4-(2,2,4,4-tetramethylpentan-3-ylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide

N-[5-[(4-methylsulfinylphenyl)methyl]-4-[2-[4-(2,2,4,4-tetramethylpentan-3-ylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 87984770) has the molecular formula C30H41N3O2S2 and a molecular weight of 539.81 g/mol. Its IUPAC name is N-[5-[(4-methylsulfinylphenyl)methyl]-4-[2-[4-(2,2,4,4-tetramethylpentan-3-ylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(4-methylsulfinylphenyl)methyl]-4-[2-[4-(2,2,4,4-tetramethylpentan-3-ylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
PubChem CID87984770
Molecular FormulaC30H41N3O2S2
Molecular Weight539.81 g/mol
Exact Mass539.26
IUPAC NameN-[5-[(4-methylsulfinylphenyl)methyl]-4-[2-[4-(2,2,4,4-tetramethylpentan-3-ylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(CCc2ccc(NC(C(C)(C)C)C(C)(C)C)cc2)c(Cc2ccc(S(C)=O)cc2)s1
InChIInChI=1S/C30H41N3O2S2/c1-20(34)31-28-33-25(26(36-28)19-22-11-16-24(17-12-22)37(8)35)18-13-21-9-14-23(15-10-21)32-27(29(2,3)4)30(5,6)7/h9-12,14-17,27,32H,13,18-19H2,1-8H3,(H,31,33,34)
InChIKeyMRWMFEGCRMACFF-UHFFFAOYSA-N
XLogP7.09
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.81
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[[2-acetamido-4-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinate
CID 174485516
[4-[2-[2-acetamido-5-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid
CID 87760285
N-[4-[2-[4-[(2-amino-2-hydrazinylideneethyl)amino]phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 154455345
[[4-[2-[2-acetamido-5-(3-amino-3-oxopropyl)-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid
CID 87760120
2-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid
CID 86616200
[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl] acetate
CID 87845143
methyl 4-[[2-acetamido-4-[2-[4-[(diaminomethylideneamino)methyl]phenyl]ethyl]-1,3-thiazol-5-yl]methyl]benzoate
CID 58659607
tert-butyl-[[tert-butyl(carboxy)amino]-[4-[2-[2-(ethoxycarbonylamino)-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]anilino]methyl]carbamic acid
CID 87741386
N-[5-[(dimethylamino)methyl]-4-[2-[4-(methylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide;methanimidamide
CID 142927507
N-[4-[2-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)phenyl]ethyl]-5-[(4-methylperoxysulfanylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 58720255
N-[4-[2-(4-aminophenyl)ethyl]-5-[[4-[3-(dimethylamino)prop-2-enylsulfonyl]phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 175253709
4-[[2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylbenzamide
CID 87985613

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methylsulfinylphenyl)methyl]-4-[2-[4-(2,2,4,4-tetramethylpentan-3-ylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[(4-methylsulfinylphenyl)methyl]-4-[2-[4-(2,2,4,4-tetramethylpentan-3-ylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide (CID 87984770) is N-[5-[(4-methylsulfinylphenyl)methyl]-4-[2-[4-(2,2,4,4-tetramethylpentan-3-ylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[(4-methylsulfinylphenyl)methyl]-4-[2-[4-(2,2,4,4-tetramethylpentan-3-ylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[(4-methylsulfinylphenyl)methyl]-4-[2-[4-(2,2,4,4-tetramethylpentan-3-ylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(CCc2ccc(NC(C(C)(C)C)C(C)(C)C)cc2)c(Cc2ccc(S(C)=O)cc2)s1.
What is the InChIKey of N-[5-[(4-methylsulfinylphenyl)methyl]-4-[2-[4-(2,2,4,4-tetramethylpentan-3-ylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is MRWMFEGCRMACFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O2S2/c1-20(34)31-28-33-25(26(36-28)19-22-11-16-24(17-12-22)37(8)35)18-13-21-9-14-23(15-10-21)32-27(29(2,3)4)30(5,6)7/h9-12,14-17,27,32H,13,18-19H2,1-8H3,(H,31,33,34).
What are the key properties of N-[5-[(4-methylsulfinylphenyl)methyl]-4-[2-[4-(2,2,4,4-tetramethylpentan-3-ylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[(4-methylsulfinylphenyl)methyl]-4-[2-[4-(2,2,4,4-tetramethylpentan-3-ylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 539.81 g/mol, XLogP of 7.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methylsulfinylphenyl)methyl]-4-[2-[4-(2,2,4,4-tetramethylpentan-3-ylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 87984770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).