[4-[2-[2-acetamido-5-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid

C27H32N4O4S — CID 87760285

IUPAC[4-[2-[2-acetamido-5-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid
SMILESCNC(=O)c1ccc(Cc2sc(NC(C)=O)nc2CCc2ccc(N(C(=O)O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H32N4O4S/c1-17(32)29-25-30-22(23(36-25)16-19-6-11-20(12-7-19)24(33)28-5)15-10-18-8-13-21(14-9-18)31(26(34)35)27(2,3)4/h6-9,11-14H,10,15-16H2,1-5H3,(H,28,33)(H,34,35)(H,29,30,32)
InChIKeyDADDOUNFPRTNNJ-UHFFFAOYSA-N
MW508.64 g/mol
LogP5.12
Rot. Bonds8

About [4-[2-[2-acetamido-5-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid

[4-[2-[2-acetamido-5-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid (PubChem CID 87760285) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is [4-[2-[2-acetamido-5-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[4-[2-[2-acetamido-5-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid
PubChem CID87760285
Molecular FormulaC27H32N4O4S
Molecular Weight508.64 g/mol
Exact Mass508.21
IUPAC Name[4-[2-[2-acetamido-5-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid
SMILESCNC(=O)c1ccc(Cc2sc(NC(C)=O)nc2CCc2ccc(N(C(=O)O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H32N4O4S/c1-17(32)29-25-30-22(23(36-25)16-19-6-11-20(12-7-19)24(33)28-5)15-10-18-8-13-21(14-9-18)31(26(34)35)27(2,3)4/h6-9,11-14H,10,15-16H2,1-5H3,(H,28,33)(H,34,35)(H,29,30,32)
InChIKeyDADDOUNFPRTNNJ-UHFFFAOYSA-N
XLogP5.12
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-[2-acetamido-5-[methoxy(methyl)carbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid
CID 86616189
[4-[2-[2-acetamido-5-[(4-nitrophenyl)methylcarbamoyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid
CID 86608469
[4-[[2-acetamido-4-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinate
CID 174485516
2-[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl]acetic acid
CID 86616200
methyl 4-[[2-acetamido-4-[2-[4-[(diaminomethylideneamino)methyl]phenyl]ethyl]-1,3-thiazol-5-yl]methyl]benzoate
CID 58659607
4-[[2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylbenzamide
CID 87985613
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
[[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
[4-[2-[2-acetamido-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-4-yl]ethyl]phenyl] acetate
CID 87845143
N-[4-[2-(4-aminophenyl)ethyl]-5-[[4-[3-(dimethylamino)prop-2-enylsulfonyl]phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 175253709
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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-acetamido-5-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid?
The IUPAC name of [4-[2-[2-acetamido-5-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid (CID 87760285) is [4-[2-[2-acetamido-5-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid.
What is the SMILES notation for [4-[2-[2-acetamido-5-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid?
The canonical SMILES for [4-[2-[2-acetamido-5-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid is CNC(=O)c1ccc(Cc2sc(NC(C)=O)nc2CCc2ccc(N(C(=O)O)C(C)(C)C)cc2)cc1.
What is the InChIKey of [4-[2-[2-acetamido-5-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid?
The InChIKey is DADDOUNFPRTNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-17(32)29-25-30-22(23(36-25)16-19-6-11-20(12-7-19)24(33)28-5)15-10-18-8-13-21(14-9-18)31(26(34)35)27(2,3)4/h6-9,11-14H,10,15-16H2,1-5H3,(H,28,33)(H,34,35)(H,29,30,32).
What are the key properties of [4-[2-[2-acetamido-5-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid?
[4-[2-[2-acetamido-5-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid has a molecular weight of 508.64 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-acetamido-5-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazol-4-yl]ethyl]phenyl]-tert-butylcarbamic acid is sourced from PubChem (CID 87760285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).