N'-(2-cyanoethyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-N'-phenylbutanediamide

C22H22FN3O2S — CID 56574968

IUPACN'-(2-cyanoethyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)NC1CCSc2c(F)cccc21)c1ccccc1
InChIInChI=1S/C22H22FN3O2S/c23-18-9-4-8-17-19(12-15-29-22(17)18)25-20(27)10-11-21(28)26(14-5-13-24)16-6-2-1-3-7-16/h1-4,6-9,19H,5,10-12,14-15H2,(H,25,27)
InChIKeyMSPLVRRPOUNYKN-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.21
Rot. Bonds7

About N'-(2-cyanoethyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-N'-phenylbutanediamide

N'-(2-cyanoethyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-N'-phenylbutanediamide (PubChem CID 56574968) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-N'-phenylbutanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-N'-phenylbutanediamide
PubChem CID56574968
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC NameN'-(2-cyanoethyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)NC1CCSc2c(F)cccc21)c1ccccc1
InChIInChI=1S/C22H22FN3O2S/c23-18-9-4-8-17-19(12-15-29-22(17)18)25-20(27)10-11-21(28)26(14-5-13-24)16-6-2-1-3-7-16/h1-4,6-9,19H,5,10-12,14-15H2,(H,25,27)
InChIKeyMSPLVRRPOUNYKN-UHFFFAOYSA-N
XLogP4.21
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
CID 17394546
N'-(2-cyanoethyl)-N-(1-cyclopropylethyl)-N'-phenylbutanediamide
CID 56540825
2-(4-chlorophenyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 17484447
4-(1,3-dioxoisoindol-2-yl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]butanamide
CID 25417435
3-cyclopentylsulfonyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 55759460
N'-(2-cyanoethyl)-N-[4-(cyclopropylcarbamoylamino)phenyl]-N'-phenylbutanediamide
CID 56515980
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56515823
4-cyano-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26006701
2-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 42921932
N-(2-cyanoethyl)-N-phenyl-2-(4-phenylpiperidin-1-yl)acetamide
CID 134001832
N'-(2-cyanoethyl)-N-[3-(1,3-dithiolan-2-yl)phenyl]-N'-phenylbutanediamide
CID 56512888
(2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-phenylpropanamide;hydrochloride
CID 119291334

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-N'-phenylbutanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-N'-phenylbutanediamide (CID 56574968) is N'-(2-cyanoethyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-N'-phenylbutanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-N'-phenylbutanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-N'-phenylbutanediamide is N#CCCN(C(=O)CCC(=O)NC1CCSc2c(F)cccc21)c1ccccc1.
What is the InChIKey of N'-(2-cyanoethyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-N'-phenylbutanediamide?
The InChIKey is MSPLVRRPOUNYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c23-18-9-4-8-17-19(12-15-29-22(17)18)25-20(27)10-11-21(28)26(14-5-13-24)16-6-2-1-3-7-16/h1-4,6-9,19H,5,10-12,14-15H2,(H,25,27).
What are the key properties of N'-(2-cyanoethyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-N'-phenylbutanediamide?
N'-(2-cyanoethyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-N'-phenylbutanediamide has a molecular weight of 411.50 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-N'-phenylbutanediamide is sourced from PubChem (CID 56574968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).