N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-1-propan-2-ylimidazole-4-carboxamide

C17H25N5OS — CID 100694674

IUPACN-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-1-propan-2-ylimidazole-4-carboxamide
SMILESCC(C)n1cnc(C(=O)Nc2nc(CN3CCCCCC3)cs2)c1
InChIInChI=1S/C17H25N5OS/c1-13(2)22-10-15(18-12-22)16(23)20-17-19-14(11-24-17)9-21-7-5-3-4-6-8-21/h10-13H,3-9H2,1-2H3,(H,19,20,23)
InChIKeyIYASYIGZVMTCJJ-UHFFFAOYSA-N
MW347.49 g/mol
LogP3.55
Rot. Bonds5

About N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-1-propan-2-ylimidazole-4-carboxamide

N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-1-propan-2-ylimidazole-4-carboxamide (PubChem CID 100694674) has the molecular formula C17H25N5OS and a molecular weight of 347.49 g/mol. Its IUPAC name is N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-1-propan-2-ylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-1-propan-2-ylimidazole-4-carboxamide
PubChem CID100694674
Molecular FormulaC17H25N5OS
Molecular Weight347.49 g/mol
Exact Mass347.18
IUPAC NameN-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-1-propan-2-ylimidazole-4-carboxamide
SMILESCC(C)n1cnc(C(=O)Nc2nc(CN3CCCCCC3)cs2)c1
InChIInChI=1S/C17H25N5OS/c1-13(2)22-10-15(18-12-22)16(23)20-17-19-14(11-24-17)9-21-7-5-3-4-6-8-21/h10-13H,3-9H2,1-2H3,(H,19,20,23)
InChIKeyIYASYIGZVMTCJJ-UHFFFAOYSA-N
XLogP3.55
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-1-propan-2-ylimidazole-4-carboxamide?
The IUPAC name of N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-1-propan-2-ylimidazole-4-carboxamide (CID 100694674) is N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-1-propan-2-ylimidazole-4-carboxamide.
What is the SMILES notation for N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-1-propan-2-ylimidazole-4-carboxamide?
The canonical SMILES for N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-1-propan-2-ylimidazole-4-carboxamide is CC(C)n1cnc(C(=O)Nc2nc(CN3CCCCCC3)cs2)c1.
What is the InChIKey of N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-1-propan-2-ylimidazole-4-carboxamide?
The InChIKey is IYASYIGZVMTCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS/c1-13(2)22-10-15(18-12-22)16(23)20-17-19-14(11-24-17)9-21-7-5-3-4-6-8-21/h10-13H,3-9H2,1-2H3,(H,19,20,23).
What are the key properties of N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-1-propan-2-ylimidazole-4-carboxamide?
N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-1-propan-2-ylimidazole-4-carboxamide has a molecular weight of 347.49 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-1-propan-2-ylimidazole-4-carboxamide is sourced from PubChem (CID 100694674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).