N-[4-(chloromethyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide

C15H19ClN2OS — CID 108745940

IUPACN-[4-(chloromethyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
SMILESO=C(Nc1nc(CCl)cs1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H19ClN2OS/c16-7-12-8-20-14(17-12)18-13(19)15-4-9-1-10(5-15)3-11(2-9)6-15/h8-11H,1-7H2,(H,17,18,19)
InChIKeyIIPJLUHBWKHXKR-UHFFFAOYSA-N
MW310.85 g/mol
LogP4.04
Rot. Bonds3

About N-[4-(chloromethyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide

N-[4-(chloromethyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide (PubChem CID 108745940) has the molecular formula C15H19ClN2OS and a molecular weight of 310.85 g/mol. Its IUPAC name is N-[4-(chloromethyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
PubChem CID108745940
Molecular FormulaC15H19ClN2OS
Molecular Weight310.85 g/mol
Exact Mass310.09
IUPAC NameN-[4-(chloromethyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
SMILESO=C(Nc1nc(CCl)cs1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H19ClN2OS/c16-7-12-8-20-14(17-12)18-13(19)15-4-9-1-10(5-15)3-11(2-9)6-15/h8-11H,1-7H2,(H,17,18,19)
InChIKeyIIPJLUHBWKHXKR-UHFFFAOYSA-N
XLogP4.04
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
CID 30182797
N-(4-tert-butyl-1,3-thiazol-2-yl)adamantane-1-carboxamide
CID 3107305
N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]adamantane-1-carboxamide
CID 46680102
ethyl 2-[2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 3261049
N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
CID 5065233
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-cyclobutylacetamide
CID 103164434
N-[4-(chloromethyl)-1,3-thiazol-2-yl]propanamide
CID 10398016
N-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethyl]adamantane-1-carboxamide
CID 110397924
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
CID 4577236
2,2,2-trichloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide
CID 108745925
N-[4-[2-(ethylamino)-1,3-thiazol-4-yl]phenyl]adamantane-1-carboxamide
CID 5034381
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-(1-methoxycyclobutyl)acetamide
CID 103557096

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[4-(chloromethyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide (CID 108745940) is N-[4-(chloromethyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-(chloromethyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-(chloromethyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide is O=C(Nc1nc(CCl)cs1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[4-(chloromethyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide?
The InChIKey is IIPJLUHBWKHXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2OS/c16-7-12-8-20-14(17-12)18-13(19)15-4-9-1-10(5-15)3-11(2-9)6-15/h8-11H,1-7H2,(H,17,18,19).
What are the key properties of N-[4-(chloromethyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide?
N-[4-(chloromethyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide has a molecular weight of 310.85 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 108745940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).