N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]acetamide

C19H23ClN2O3S — CID 21347878

IUPACN-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]acetamide
SMILESCc1nsc(NC(=O)Cc2ccc(C3(C)OCC(C)(C)CO3)cc2)c1Cl
InChIInChI=1S/C19H23ClN2O3S/c1-12-16(20)17(26-22-12)21-15(23)9-13-5-7-14(8-6-13)19(4)24-10-18(2,3)11-25-19/h5-8H,9-11H2,1-4H3,(H,21,23)
InChIKeyVMSMRGRLTJBWMH-UHFFFAOYSA-N
MW394.92 g/mol
LogP4.53
Rot. Bonds4

About N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]acetamide

N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]acetamide (PubChem CID 21347878) has the molecular formula C19H23ClN2O3S and a molecular weight of 394.92 g/mol. Its IUPAC name is N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]acetamide
PubChem CID21347878
Molecular FormulaC19H23ClN2O3S
Molecular Weight394.92 g/mol
Exact Mass394.11
IUPAC NameN-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]acetamide
SMILESCc1nsc(NC(=O)Cc2ccc(C3(C)OCC(C)(C)CO3)cc2)c1Cl
InChIInChI=1S/C19H23ClN2O3S/c1-12-16(20)17(26-22-12)21-15(23)9-13-5-7-14(8-6-13)19(4)24-10-18(2,3)11-25-19/h5-8H,9-11H2,1-4H3,(H,21,23)
InChIKeyVMSMRGRLTJBWMH-UHFFFAOYSA-N
XLogP4.53
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]acetamide?
The IUPAC name of N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]acetamide (CID 21347878) is N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]acetamide.
What is the SMILES notation for N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]acetamide?
The canonical SMILES for N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]acetamide is Cc1nsc(NC(=O)Cc2ccc(C3(C)OCC(C)(C)CO3)cc2)c1Cl.
What is the InChIKey of N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]acetamide?
The InChIKey is VMSMRGRLTJBWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O3S/c1-12-16(20)17(26-22-12)21-15(23)9-13-5-7-14(8-6-13)19(4)24-10-18(2,3)11-25-19/h5-8H,9-11H2,1-4H3,(H,21,23).
What are the key properties of N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]acetamide?
N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]acetamide has a molecular weight of 394.92 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methyl-1,2-thiazol-5-yl)-2-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]acetamide is sourced from PubChem (CID 21347878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).