N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide

C22H31N5O2S — CID 30186524

IUPACN-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
SMILESCC1CCN(Cc2csc(NC(=O)c3ccc(CNC(=O)NC(C)C)cc3)n2)CC1
InChIInChI=1S/C22H31N5O2S/c1-15(2)24-21(29)23-12-17-4-6-18(7-5-17)20(28)26-22-25-19(14-30-22)13-27-10-8-16(3)9-11-27/h4-7,14-16H,8-13H2,1-3H3,(H2,23,24,29)(H,25,26,28)
InChIKeyYYKZGQBROFODLD-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.83
Rot. Bonds7

About N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide

N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide (PubChem CID 30186524) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
PubChem CID30186524
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC NameN-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
SMILESCC1CCN(Cc2csc(NC(=O)c3ccc(CNC(=O)NC(C)C)cc3)n2)CC1
InChIInChI=1S/C22H31N5O2S/c1-15(2)24-21(29)23-12-17-4-6-18(7-5-17)20(28)26-22-25-19(14-30-22)13-27-10-8-16(3)9-11-27/h4-7,14-16H,8-13H2,1-3H3,(H2,23,24,29)(H,25,26,28)
InChIKeyYYKZGQBROFODLD-UHFFFAOYSA-N
XLogP3.83
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide?
The IUPAC name of N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide (CID 30186524) is N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide.
What is the SMILES notation for N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide?
The canonical SMILES for N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide is CC1CCN(Cc2csc(NC(=O)c3ccc(CNC(=O)NC(C)C)cc3)n2)CC1.
What is the InChIKey of N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide?
The InChIKey is YYKZGQBROFODLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-15(2)24-21(29)23-12-17-4-6-18(7-5-17)20(28)26-22-25-19(14-30-22)13-27-10-8-16(3)9-11-27/h4-7,14-16H,8-13H2,1-3H3,(H2,23,24,29)(H,25,26,28).
What are the key properties of N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide?
N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide has a molecular weight of 429.59 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide is sourced from PubChem (CID 30186524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).