N-[5-[chloro(deuterio)methyl]-1,3-thiazol-2-yl]acetamide;N-(5-formyl-1,3-thiazol-2-yl)acetamide;methane

C14H21ClN4O3S2 — CID 163681117

IUPACN-[5-[chloro(deuterio)methyl]-1,3-thiazol-2-yl]acetamide;N-(5-formyl-1,3-thiazol-2-yl)acetamide;methane
SMILESC.C.CC(=O)Nc1ncc(C=O)s1.[2H]C(Cl)c1cnc(NC(C)=O)s1
InChIInChI=1S/C6H7ClN2OS.C6H6N2O2S.2CH4/c1-4(10)9-6-8-3-5(2-7)11-6;1-4(10)8-6-7-2-5(3-9)11-6;;/h3H,2H2,1H3,(H,8,9,10);2-3H,1H3,(H,7,8,10);2*1H4/i2D;;;
InChIKeyJKXNOOWKFKHNQB-OZPRGXNDSA-N
MW393.94 g/mol
LogP4.03
Rot. Bonds4

About N-[5-[chloro(deuterio)methyl]-1,3-thiazol-2-yl]acetamide;N-(5-formyl-1,3-thiazol-2-yl)acetamide;methane

N-[5-[chloro(deuterio)methyl]-1,3-thiazol-2-yl]acetamide;N-(5-formyl-1,3-thiazol-2-yl)acetamide;methane (PubChem CID 163681117) has the molecular formula C14H21ClN4O3S2 and a molecular weight of 393.94 g/mol. Its IUPAC name is N-[5-[chloro(deuterio)methyl]-1,3-thiazol-2-yl]acetamide;N-(5-formyl-1,3-thiazol-2-yl)acetamide;methane.

Molecular Properties

Compound NameN-[5-[chloro(deuterio)methyl]-1,3-thiazol-2-yl]acetamide;N-(5-formyl-1,3-thiazol-2-yl)acetamide;methane
PubChem CID163681117
Molecular FormulaC14H21ClN4O3S2
Molecular Weight393.94 g/mol
Exact Mass393.08
IUPAC NameN-[5-[chloro(deuterio)methyl]-1,3-thiazol-2-yl]acetamide;N-(5-formyl-1,3-thiazol-2-yl)acetamide;methane
SMILESC.C.CC(=O)Nc1ncc(C=O)s1.[2H]C(Cl)c1cnc(NC(C)=O)s1
InChIInChI=1S/C6H7ClN2OS.C6H6N2O2S.2CH4/c1-4(10)9-6-8-3-5(2-7)11-6;1-4(10)8-6-7-2-5(3-9)11-6;;/h3H,2H2,1H3,(H,8,9,10);2-3H,1H3,(H,7,8,10);2*1H4/i2D;;;
InChIKeyJKXNOOWKFKHNQB-OZPRGXNDSA-N
XLogP4.03
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[5-[chloro(deuterio)methyl]-1,3-thiazol-2-yl]acetamide;N-(5-formyl-1,3-thiazol-2-yl)acetamide;methane 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

acetonitrile;N-[5-(chloromethyl)-1,3-thiazol-2-yl]acetamide
CID 174885566
2-(ethylamino)-1,3-thiazole-5-carbaldehyde
CID 82416119
4-chloro-N-(5-formyl-1,3-thiazol-2-yl)benzamide
CID 71423986
N-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide;dihydrochloride
CID 71308050
(5-ethyl-1,3-thiazol-2-yl)carbamic acid
CID 90989275
N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 2227870
ethane;2-(2-sulfanylethylamino)-1,3-thiazole-5-carbaldehyde
CID 143328323
N-(5-acetyl-1,3-thiazol-2-yl)acetamide;hydrobromide
CID 141437106
N-[5-[(2-acetamido-1,3-thiazol-5-yl)sulfanyl]-1,3-thiazol-2-yl]acetamide
CID 54507195
2-[2-[(5-formyl-1,3-thiazol-2-yl)amino]ethylamino]-1,3-thiazole-5-carboxamide
CID 123581458
(2S)-2-[(5-formyl-1,3-thiazol-2-yl)amino]-2-iodoacetic acid
CID 118370128
N-[5-[[4-[[4-(fluoromethyl)phenyl]methylidene]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 129251519

Frequently Asked Questions

What is the IUPAC name of N-[5-[chloro(deuterio)methyl]-1,3-thiazol-2-yl]acetamide;N-(5-formyl-1,3-thiazol-2-yl)acetamide;methane?
The IUPAC name of N-[5-[chloro(deuterio)methyl]-1,3-thiazol-2-yl]acetamide;N-(5-formyl-1,3-thiazol-2-yl)acetamide;methane (CID 163681117) is N-[5-[chloro(deuterio)methyl]-1,3-thiazol-2-yl]acetamide;N-(5-formyl-1,3-thiazol-2-yl)acetamide;methane.
What is the SMILES notation for N-[5-[chloro(deuterio)methyl]-1,3-thiazol-2-yl]acetamide;N-(5-formyl-1,3-thiazol-2-yl)acetamide;methane?
The canonical SMILES for N-[5-[chloro(deuterio)methyl]-1,3-thiazol-2-yl]acetamide;N-(5-formyl-1,3-thiazol-2-yl)acetamide;methane is C.C.CC(=O)Nc1ncc(C=O)s1.[2H]C(Cl)c1cnc(NC(C)=O)s1.
What is the InChIKey of N-[5-[chloro(deuterio)methyl]-1,3-thiazol-2-yl]acetamide;N-(5-formyl-1,3-thiazol-2-yl)acetamide;methane?
The InChIKey is JKXNOOWKFKHNQB-OZPRGXNDSA-N. The full InChI is InChI=1S/C6H7ClN2OS.C6H6N2O2S.2CH4/c1-4(10)9-6-8-3-5(2-7)11-6;1-4(10)8-6-7-2-5(3-9)11-6;;/h3H,2H2,1H3,(H,8,9,10);2-3H,1H3,(H,7,8,10);2*1H4/i2D;;;.
What are the key properties of N-[5-[chloro(deuterio)methyl]-1,3-thiazol-2-yl]acetamide;N-(5-formyl-1,3-thiazol-2-yl)acetamide;methane?
N-[5-[chloro(deuterio)methyl]-1,3-thiazol-2-yl]acetamide;N-(5-formyl-1,3-thiazol-2-yl)acetamide;methane has a molecular weight of 393.94 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[chloro(deuterio)methyl]-1,3-thiazol-2-yl]acetamide;N-(5-formyl-1,3-thiazol-2-yl)acetamide;methane is sourced from PubChem (CID 163681117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).