[[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]anilino]-(carboxyamino)methyl]carbamic acid

C17H21N5O5S — CID 87597071

IUPAC[[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]anilino]-(carboxyamino)methyl]carbamic acid
SMILESCC(=O)Nc1nc(CCCc2ccc(NC(NC(=O)O)NC(=O)O)cc2)cs1
InChIInChI=1S/C17H21N5O5S/c1-10(23)18-15-20-13(9-28-15)4-2-3-11-5-7-12(8-6-11)19-14(21-16(24)25)22-17(26)27/h5-9,14,19,21-22H,2-4H2,1H3,(H,24,25)(H,26,27)(H,18,20,23)
InChIKeyGUIPCQXHSDTFSS-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.51
Rot. Bonds9

About [[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]anilino]-(carboxyamino)methyl]carbamic acid

[[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]anilino]-(carboxyamino)methyl]carbamic acid (PubChem CID 87597071) has the molecular formula C17H21N5O5S and a molecular weight of 407.45 g/mol. Its IUPAC name is [[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]anilino]-(carboxyamino)methyl]carbamic acid.

Molecular Properties

Compound Name[[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]anilino]-(carboxyamino)methyl]carbamic acid
PubChem CID87597071
Molecular FormulaC17H21N5O5S
Molecular Weight407.45 g/mol
Exact Mass407.13
IUPAC Name[[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]anilino]-(carboxyamino)methyl]carbamic acid
SMILESCC(=O)Nc1nc(CCCc2ccc(NC(NC(=O)O)NC(=O)O)cc2)cs1
InChIInChI=1S/C17H21N5O5S/c1-10(23)18-15-20-13(9-28-15)4-2-3-11-5-7-12(8-6-11)19-14(21-16(24)25)22-17(26)27/h5-9,14,19,21-22H,2-4H2,1H3,(H,24,25)(H,26,27)(H,18,20,23)
InChIKeyGUIPCQXHSDTFSS-UHFFFAOYSA-N
XLogP2.51
TPSA152.68 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.45
LogP ≤ 52.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]phenyl]ethyliminomethylcarbamic acid
CID 87597745
4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid
CID 80656385
[[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl-(2,2-dimethoxyethyl)amino]-(carboxyamino)methyl]carbamic acid
CID 87741931
N-[4-[2-[4-[2-(diaminomethylideneamino)ethylamino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 59004582
[[3-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]propylamino]-[tert-butyl(carboxy)amino]methyl]-tert-butylcarbamic acid
CID 87853692
N-[4-[2-[4-(2,2,3,4,4-pentamethylpentan-3-yl)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 173162018
N-[4-[2-[4-[(2-amino-2-hydrazinylideneethyl)amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 173210099
N-[4-[2-[4-(2-hydrazinylideneethylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87797084
N-[4-[2-[4-[2-(aminohydrazinylidene)ethylamino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87985696
N-[4-(2-thiophen-2-ylethyl)-1,3-thiazol-2-yl]acetamide
CID 154216694
N-[4-[2-[4-[2-[amino(carbamoyl)amino]ethyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87182634
2-(2-acetamido-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide
CID 18319845

Frequently Asked Questions

What is the IUPAC name of [[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]anilino]-(carboxyamino)methyl]carbamic acid?
The IUPAC name of [[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]anilino]-(carboxyamino)methyl]carbamic acid (CID 87597071) is [[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]anilino]-(carboxyamino)methyl]carbamic acid.
What is the SMILES notation for [[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]anilino]-(carboxyamino)methyl]carbamic acid?
The canonical SMILES for [[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]anilino]-(carboxyamino)methyl]carbamic acid is CC(=O)Nc1nc(CCCc2ccc(NC(NC(=O)O)NC(=O)O)cc2)cs1.
What is the InChIKey of [[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]anilino]-(carboxyamino)methyl]carbamic acid?
The InChIKey is GUIPCQXHSDTFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O5S/c1-10(23)18-15-20-13(9-28-15)4-2-3-11-5-7-12(8-6-11)19-14(21-16(24)25)22-17(26)27/h5-9,14,19,21-22H,2-4H2,1H3,(H,24,25)(H,26,27)(H,18,20,23).
What are the key properties of [[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]anilino]-(carboxyamino)methyl]carbamic acid?
[[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]anilino]-(carboxyamino)methyl]carbamic acid has a molecular weight of 407.45 g/mol, XLogP of 2.51, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]anilino]-(carboxyamino)methyl]carbamic acid is sourced from PubChem (CID 87597071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).