3-[[4-[2-(chloromethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide

C18H19ClN4O2S2 — CID 86665559

IUPAC3-[[4-[2-(chloromethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide
SMILESCc1nc(CCl)sc1-c1csc(Nc2cc(C(N)=O)ccc2OC(C)C)n1
InChIInChI=1S/C18H19ClN4O2S2/c1-9(2)25-14-5-4-11(17(20)24)6-12(14)22-18-23-13(8-26-18)16-10(3)21-15(7-19)27-16/h4-6,8-9H,7H2,1-3H3,(H2,20,24)(H,22,23)
InChIKeyMCICDMLKXSKTPP-UHFFFAOYSA-N
MW422.96 g/mol
LogP4.94
Rot. Bonds7

About 3-[[4-[2-(chloromethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide

3-[[4-[2-(chloromethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide (PubChem CID 86665559) has the molecular formula C18H19ClN4O2S2 and a molecular weight of 422.96 g/mol. Its IUPAC name is 3-[[4-[2-(chloromethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-[[4-[2-(chloromethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide
PubChem CID86665559
Molecular FormulaC18H19ClN4O2S2
Molecular Weight422.96 g/mol
Exact Mass422.06
IUPAC Name3-[[4-[2-(chloromethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide
SMILESCc1nc(CCl)sc1-c1csc(Nc2cc(C(N)=O)ccc2OC(C)C)n1
InChIInChI=1S/C18H19ClN4O2S2/c1-9(2)25-14-5-4-11(17(20)24)6-12(14)22-18-23-13(8-26-18)16-10(3)21-15(7-19)27-16/h4-6,8-9H,7H2,1-3H3,(H2,20,24)(H,22,23)
InChIKeyMCICDMLKXSKTPP-UHFFFAOYSA-N
XLogP4.94
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(chloromethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide?
The IUPAC name of 3-[[4-[2-(chloromethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide (CID 86665559) is 3-[[4-[2-(chloromethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide.
What is the SMILES notation for 3-[[4-[2-(chloromethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide?
The canonical SMILES for 3-[[4-[2-(chloromethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide is Cc1nc(CCl)sc1-c1csc(Nc2cc(C(N)=O)ccc2OC(C)C)n1.
What is the InChIKey of 3-[[4-[2-(chloromethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide?
The InChIKey is MCICDMLKXSKTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2S2/c1-9(2)25-14-5-4-11(17(20)24)6-12(14)22-18-23-13(8-26-18)16-10(3)21-15(7-19)27-16/h4-6,8-9H,7H2,1-3H3,(H2,20,24)(H,22,23).
What are the key properties of 3-[[4-[2-(chloromethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide?
3-[[4-[2-(chloromethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide has a molecular weight of 422.96 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(chloromethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 86665559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).