N-[4-(methylaminomethyl)-1,3-thiazol-2-yl]-3-propan-2-yloxy-5-(thiophen-3-ylmethoxymethyl)benzamide

C21H25N3O3S2 — CID 59735829

IUPACN-[4-(methylaminomethyl)-1,3-thiazol-2-yl]-3-propan-2-yloxy-5-(thiophen-3-ylmethoxymethyl)benzamide
SMILESCNCc1csc(NC(=O)c2cc(COCc3ccsc3)cc(OC(C)C)c2)n1
InChIInChI=1S/C21H25N3O3S2/c1-14(2)27-19-7-16(11-26-10-15-4-5-28-12-15)6-17(8-19)20(25)24-21-23-18(9-22-3)13-29-21/h4-8,12-14,22H,9-11H2,1-3H3,(H,23,24,25)
InChIKeyYPWIMJNUXOUJCQ-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.68
Rot. Bonds10

About N-[4-(methylaminomethyl)-1,3-thiazol-2-yl]-3-propan-2-yloxy-5-(thiophen-3-ylmethoxymethyl)benzamide

N-[4-(methylaminomethyl)-1,3-thiazol-2-yl]-3-propan-2-yloxy-5-(thiophen-3-ylmethoxymethyl)benzamide (PubChem CID 59735829) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is N-[4-(methylaminomethyl)-1,3-thiazol-2-yl]-3-propan-2-yloxy-5-(thiophen-3-ylmethoxymethyl)benzamide.

Molecular Properties

Compound NameN-[4-(methylaminomethyl)-1,3-thiazol-2-yl]-3-propan-2-yloxy-5-(thiophen-3-ylmethoxymethyl)benzamide
PubChem CID59735829
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC NameN-[4-(methylaminomethyl)-1,3-thiazol-2-yl]-3-propan-2-yloxy-5-(thiophen-3-ylmethoxymethyl)benzamide
SMILESCNCc1csc(NC(=O)c2cc(COCc3ccsc3)cc(OC(C)C)c2)n1
InChIInChI=1S/C21H25N3O3S2/c1-14(2)27-19-7-16(11-26-10-15-4-5-28-12-15)6-17(8-19)20(25)24-21-23-18(9-22-3)13-29-21/h4-8,12-14,22H,9-11H2,1-3H3,(H,23,24,25)
InChIKeyYPWIMJNUXOUJCQ-UHFFFAOYSA-N
XLogP4.68
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(methylaminomethyl)-1,3-thiazol-2-yl]-3-propan-2-yloxy-5-(thiophen-3-ylmethoxymethyl)benzamide?
The IUPAC name of N-[4-(methylaminomethyl)-1,3-thiazol-2-yl]-3-propan-2-yloxy-5-(thiophen-3-ylmethoxymethyl)benzamide (CID 59735829) is N-[4-(methylaminomethyl)-1,3-thiazol-2-yl]-3-propan-2-yloxy-5-(thiophen-3-ylmethoxymethyl)benzamide.
What is the SMILES notation for N-[4-(methylaminomethyl)-1,3-thiazol-2-yl]-3-propan-2-yloxy-5-(thiophen-3-ylmethoxymethyl)benzamide?
The canonical SMILES for N-[4-(methylaminomethyl)-1,3-thiazol-2-yl]-3-propan-2-yloxy-5-(thiophen-3-ylmethoxymethyl)benzamide is CNCc1csc(NC(=O)c2cc(COCc3ccsc3)cc(OC(C)C)c2)n1.
What is the InChIKey of N-[4-(methylaminomethyl)-1,3-thiazol-2-yl]-3-propan-2-yloxy-5-(thiophen-3-ylmethoxymethyl)benzamide?
The InChIKey is YPWIMJNUXOUJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-14(2)27-19-7-16(11-26-10-15-4-5-28-12-15)6-17(8-19)20(25)24-21-23-18(9-22-3)13-29-21/h4-8,12-14,22H,9-11H2,1-3H3,(H,23,24,25).
What are the key properties of N-[4-(methylaminomethyl)-1,3-thiazol-2-yl]-3-propan-2-yloxy-5-(thiophen-3-ylmethoxymethyl)benzamide?
N-[4-(methylaminomethyl)-1,3-thiazol-2-yl]-3-propan-2-yloxy-5-(thiophen-3-ylmethoxymethyl)benzamide has a molecular weight of 431.58 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(methylaminomethyl)-1,3-thiazol-2-yl]-3-propan-2-yloxy-5-(thiophen-3-ylmethoxymethyl)benzamide is sourced from PubChem (CID 59735829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).