4-(aminomethyl)-N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]oxane-4-carboxamide

C18H22ClN3O2S — CID 120926095

IUPAC4-(aminomethyl)-N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]oxane-4-carboxamide
SMILESCc1nc(NC(=O)C2(CN)CCOCC2)sc1Cc1cccc(Cl)c1
InChIInChI=1S/C18H22ClN3O2S/c1-12-15(10-13-3-2-4-14(19)9-13)25-17(21-12)22-16(23)18(11-20)5-7-24-8-6-18/h2-4,9H,5-8,10-11,20H2,1H3,(H,21,22,23)
InChIKeyZJUKUNAJTIHCQB-UHFFFAOYSA-N
MW379.91 g/mol
LogP3.39
Rot. Bonds5

About 4-(aminomethyl)-N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]oxane-4-carboxamide

4-(aminomethyl)-N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]oxane-4-carboxamide (PubChem CID 120926095) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]oxane-4-carboxamide
PubChem CID120926095
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Name4-(aminomethyl)-N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]oxane-4-carboxamide
SMILESCc1nc(NC(=O)C2(CN)CCOCC2)sc1Cc1cccc(Cl)c1
InChIInChI=1S/C18H22ClN3O2S/c1-12-15(10-13-3-2-4-14(19)9-13)25-17(21-12)22-16(23)18(11-20)5-7-24-8-6-18/h2-4,9H,5-8,10-11,20H2,1H3,(H,21,22,23)
InChIKeyZJUKUNAJTIHCQB-UHFFFAOYSA-N
XLogP3.39
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]oxane-4-carboxamide;hydrochloride
CID 120926106
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]propanamide
CID 43836394
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-(methylamino)butanamide
CID 119736978
(2S,5R)-5-(aminomethyl)-N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]oxolane-2-carboxamide;hydrochloride
CID 120788675
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-methoxypiperidine-4-carboxamide;hydrochloride
CID 120589491
5-chloro-N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
CID 43836952
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-(methylamino)acetamide;hydrochloride
CID 119736981
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 43836880
4-(aminomethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)oxane-4-carboxamide;hydrochloride
CID 120918147
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-phenylmethoxyacetamide
CID 177147543
methyl 3-[[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride
CID 120930120
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-benzoxepine-4-carboxamide
CID 43836898

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]oxane-4-carboxamide (CID 120926095) is 4-(aminomethyl)-N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]oxane-4-carboxamide is Cc1nc(NC(=O)C2(CN)CCOCC2)sc1Cc1cccc(Cl)c1.
What is the InChIKey of 4-(aminomethyl)-N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]oxane-4-carboxamide?
The InChIKey is ZJUKUNAJTIHCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c1-12-15(10-13-3-2-4-14(19)9-13)25-17(21-12)22-16(23)18(11-20)5-7-24-8-6-18/h2-4,9H,5-8,10-11,20H2,1H3,(H,21,22,23).
What are the key properties of 4-(aminomethyl)-N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]oxane-4-carboxamide?
4-(aminomethyl)-N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]oxane-4-carboxamide has a molecular weight of 379.91 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]oxane-4-carboxamide is sourced from PubChem (CID 120926095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).