N-[5-[[3-[(2-ethoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide;sulfane

C19H28N4O2S2 — CID 157485346

IUPACN-[5-[[3-[(2-ethoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide;sulfane
SMILESCCOc1cc(CC2CCN(Cc3cnc(NC(C)=O)s3)C2)cc(C)n1.S
InChIInChI=1S/C19H26N4O2S.H2S/c1-4-25-18-9-16(7-13(2)21-18)8-15-5-6-23(11-15)12-17-10-20-19(26-17)22-14(3)24;/h7,9-10,15H,4-6,8,11-12H2,1-3H3,(H,20,22,24);1H2
InChIKeyBWQMQLGUMGLNBR-UHFFFAOYSA-N
MW408.59 g/mol
LogP3.38
Rot. Bonds7

About N-[5-[[3-[(2-ethoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide;sulfane

N-[5-[[3-[(2-ethoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide;sulfane (PubChem CID 157485346) has the molecular formula C19H28N4O2S2 and a molecular weight of 408.59 g/mol. Its IUPAC name is N-[5-[[3-[(2-ethoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide;sulfane.

Molecular Properties

Compound NameN-[5-[[3-[(2-ethoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide;sulfane
PubChem CID157485346
Molecular FormulaC19H28N4O2S2
Molecular Weight408.59 g/mol
Exact Mass408.17
IUPAC NameN-[5-[[3-[(2-ethoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide;sulfane
SMILESCCOc1cc(CC2CCN(Cc3cnc(NC(C)=O)s3)C2)cc(C)n1.S
InChIInChI=1S/C19H26N4O2S.H2S/c1-4-25-18-9-16(7-13(2)21-18)8-15-5-6-23(11-15)12-17-10-20-19(26-17)22-14(3)24;/h7,9-10,15H,4-6,8,11-12H2,1-3H3,(H,20,22,24);1H2
InChIKeyBWQMQLGUMGLNBR-UHFFFAOYSA-N
XLogP3.38
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-[(2-ethoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide;sulfane?
The IUPAC name of N-[5-[[3-[(2-ethoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide;sulfane (CID 157485346) is N-[5-[[3-[(2-ethoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide;sulfane.
What is the SMILES notation for N-[5-[[3-[(2-ethoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide;sulfane?
The canonical SMILES for N-[5-[[3-[(2-ethoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide;sulfane is CCOc1cc(CC2CCN(Cc3cnc(NC(C)=O)s3)C2)cc(C)n1.S.
What is the InChIKey of N-[5-[[3-[(2-ethoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide;sulfane?
The InChIKey is BWQMQLGUMGLNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S.H2S/c1-4-25-18-9-16(7-13(2)21-18)8-15-5-6-23(11-15)12-17-10-20-19(26-17)22-14(3)24;/h7,9-10,15H,4-6,8,11-12H2,1-3H3,(H,20,22,24);1H2.
What are the key properties of N-[5-[[3-[(2-ethoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide;sulfane?
N-[5-[[3-[(2-ethoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide;sulfane has a molecular weight of 408.59 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-[(2-ethoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide;sulfane is sourced from PubChem (CID 157485346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).