[[4-[2-(2-acetamido-1,3-thiazol-5-yl)ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid

C24H35N5O5S — CID 87759437

IUPAC[[4-[2-(2-acetamido-1,3-thiazol-5-yl)ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid
SMILESCC(=O)Nc1ncc(CCc2ccc(NC(N(C(=O)O)C(C)(C)C)N(C(=O)O)C(C)(C)C)cc2)s1
InChIInChI=1S/C24H35N5O5S/c1-15(30)26-19-25-14-18(35-19)13-10-16-8-11-17(12-9-16)27-20(28(21(31)32)23(2,3)4)29(22(33)34)24(5,6)7/h8-9,11-12,14,20,27H,10,13H2,1-7H3,(H,31,32)(H,33,34)(H,25,26,30)
InChIKeyONDUTZFQIWIJHP-UHFFFAOYSA-N
MW505.64 g/mol
LogP5.14
Rot. Bonds8

About [[4-[2-(2-acetamido-1,3-thiazol-5-yl)ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid

[[4-[2-(2-acetamido-1,3-thiazol-5-yl)ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid (PubChem CID 87759437) has the molecular formula C24H35N5O5S and a molecular weight of 505.64 g/mol. Its IUPAC name is [[4-[2-(2-acetamido-1,3-thiazol-5-yl)ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[[4-[2-(2-acetamido-1,3-thiazol-5-yl)ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid
PubChem CID87759437
Molecular FormulaC24H35N5O5S
Molecular Weight505.64 g/mol
Exact Mass505.24
IUPAC Name[[4-[2-(2-acetamido-1,3-thiazol-5-yl)ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid
SMILESCC(=O)Nc1ncc(CCc2ccc(NC(N(C(=O)O)C(C)(C)C)N(C(=O)O)C(C)(C)C)cc2)s1
InChIInChI=1S/C24H35N5O5S/c1-15(30)26-19-25-14-18(35-19)13-10-16-8-11-17(12-9-16)27-20(28(21(31)32)23(2,3)4)29(22(33)34)24(5,6)7/h8-9,11-12,14,20,27H,10,13H2,1-7H3,(H,31,32)(H,33,34)(H,25,26,30)
InChIKeyONDUTZFQIWIJHP-UHFFFAOYSA-N
XLogP5.14
TPSA135.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [[4-[2-(2-acetamido-1,3-thiazol-5-yl)ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid 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

[[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-(thiomorpholine-4-carbonyl)-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid
CID 87760761
[[4-[2-[2-acetamido-5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-4-yl]ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid
CID 87759966
[[3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]propylamino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid
CID 87853692
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
2-(4-butylanilino)-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 2240008
(5-ethyl-1,3-thiazol-2-yl)carbamic acid
CID 90989275
acetonitrile;N-[5-(chloromethyl)-1,3-thiazol-2-yl]acetamide
CID 174885566
N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 2227870
2-[2-(2-acetamido-1,3-thiazol-5-yl)ethyl]-5-bromo-1,3-oxazole-4-carboxamide
CID 59962044
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
N-(5-benzyl-1,3-thiazol-2-yl)-2-(4-propan-2-ylanilino)acetamide
CID 7454424

Frequently Asked Questions

What is the IUPAC name of [[4-[2-(2-acetamido-1,3-thiazol-5-yl)ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid?
The IUPAC name of [[4-[2-(2-acetamido-1,3-thiazol-5-yl)ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid (CID 87759437) is [[4-[2-(2-acetamido-1,3-thiazol-5-yl)ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid.
What is the SMILES notation for [[4-[2-(2-acetamido-1,3-thiazol-5-yl)ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid?
The canonical SMILES for [[4-[2-(2-acetamido-1,3-thiazol-5-yl)ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid is CC(=O)Nc1ncc(CCc2ccc(NC(N(C(=O)O)C(C)(C)C)N(C(=O)O)C(C)(C)C)cc2)s1.
What is the InChIKey of [[4-[2-(2-acetamido-1,3-thiazol-5-yl)ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid?
The InChIKey is ONDUTZFQIWIJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O5S/c1-15(30)26-19-25-14-18(35-19)13-10-16-8-11-17(12-9-16)27-20(28(21(31)32)23(2,3)4)29(22(33)34)24(5,6)7/h8-9,11-12,14,20,27H,10,13H2,1-7H3,(H,31,32)(H,33,34)(H,25,26,30).
What are the key properties of [[4-[2-(2-acetamido-1,3-thiazol-5-yl)ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid?
[[4-[2-(2-acetamido-1,3-thiazol-5-yl)ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid has a molecular weight of 505.64 g/mol, XLogP of 5.14, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-(2-acetamido-1,3-thiazol-5-yl)ethyl]anilino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid is sourced from PubChem (CID 87759437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).