N'-(2-cyanoethyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-N'-phenylbutanediamide

C23H29N5O2S — CID 56505414

IUPACN'-(2-cyanoethyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-N'-phenylbutanediamide
SMILESCC1CCN(Cc2csc(NC(=O)CCC(=O)N(CCC#N)c3ccccc3)n2)CC1
InChIInChI=1S/C23H29N5O2S/c1-18-10-14-27(15-11-18)16-19-17-31-23(25-19)26-21(29)8-9-22(30)28(13-5-12-24)20-6-3-2-4-7-20/h2-4,6-7,17-18H,5,8-11,13-16H2,1H3,(H,25,26,29)
InChIKeyDVKFKAVGQBTYSY-UHFFFAOYSA-N
MW439.59 g/mol
LogP4.04
Rot. Bonds9

About N'-(2-cyanoethyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-N'-phenylbutanediamide

N'-(2-cyanoethyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-N'-phenylbutanediamide (PubChem CID 56505414) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-N'-phenylbutanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-N'-phenylbutanediamide
PubChem CID56505414
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC NameN'-(2-cyanoethyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-N'-phenylbutanediamide
SMILESCC1CCN(Cc2csc(NC(=O)CCC(=O)N(CCC#N)c3ccccc3)n2)CC1
InChIInChI=1S/C23H29N5O2S/c1-18-10-14-27(15-11-18)16-19-17-31-23(25-19)26-21(29)8-9-22(30)28(13-5-12-24)20-6-3-2-4-7-20/h2-4,6-7,17-18H,5,8-11,13-16H2,1H3,(H,25,26,29)
InChIKeyDVKFKAVGQBTYSY-UHFFFAOYSA-N
XLogP4.04
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide
CID 30186300
(3R)-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-phenylbutanamide
CID 30185192
N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-phenylbutanamide
CID 43004964
2-(2-cyanophenoxy)-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 30186109
N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-thiophen-2-ylbutanamide
CID 30185272
N'-(2-cyanoethyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N'-phenylbutanediamide
CID 56505702
N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
CID 18143803
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56515823
N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78868762
N'-(2-cyanoethyl)-N-(1-cyclopropylethyl)-N'-phenylbutanediamide
CID 56540825
N-[2-[[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 26130484
2-ethoxy-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 18143742

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-N'-phenylbutanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-N'-phenylbutanediamide (CID 56505414) is N'-(2-cyanoethyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-N'-phenylbutanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-N'-phenylbutanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-N'-phenylbutanediamide is CC1CCN(Cc2csc(NC(=O)CCC(=O)N(CCC#N)c3ccccc3)n2)CC1.
What is the InChIKey of N'-(2-cyanoethyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-N'-phenylbutanediamide?
The InChIKey is DVKFKAVGQBTYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-18-10-14-27(15-11-18)16-19-17-31-23(25-19)26-21(29)8-9-22(30)28(13-5-12-24)20-6-3-2-4-7-20/h2-4,6-7,17-18H,5,8-11,13-16H2,1H3,(H,25,26,29).
What are the key properties of N'-(2-cyanoethyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-N'-phenylbutanediamide?
N'-(2-cyanoethyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-N'-phenylbutanediamide has a molecular weight of 439.59 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-N'-phenylbutanediamide is sourced from PubChem (CID 56505414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).