N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide

C21H28N4O2S — CID 60569215

IUPACN-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
SMILESCC(C)C(NC(=O)Nc1ccccc1)C(=O)NCCN1CCc2sccc2C1
InChIInChI=1S/C21H28N4O2S/c1-15(2)19(24-21(27)23-17-6-4-3-5-7-17)20(26)22-10-12-25-11-8-18-16(14-25)9-13-28-18/h3-7,9,13,15,19H,8,10-12,14H2,1-2H3,(H,22,26)(H2,23,24,27)
InChIKeyJACJGUJXJVRAKR-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.07
Rot. Bonds7

About N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide

N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (PubChem CID 60569215) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide.

Molecular Properties

Compound NameN-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
PubChem CID60569215
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC NameN-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
SMILESCC(C)C(NC(=O)Nc1ccccc1)C(=O)NCCN1CCc2sccc2C1
InChIInChI=1S/C21H28N4O2S/c1-15(2)19(24-21(27)23-17-6-4-3-5-7-17)20(26)22-10-12-25-11-8-18-16(14-25)9-13-28-18/h3-7,9,13,15,19H,8,10-12,14H2,1-2H3,(H,22,26)(H2,23,24,27)
InChIKeyJACJGUJXJVRAKR-UHFFFAOYSA-N
XLogP3.07
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 86925821
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]acetamide
CID 47139831
tert-butyl 4-[2-[[3-methyl-2-(phenylcarbamoylamino)butanoyl]amino]ethyl]piperazine-1-carboxylate
CID 56523059
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[1-(dimethylamino)-4-methylpentan-2-yl]urea
CID 86831241
(2R)-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 51943603
3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]-2-(phenylcarbamoylamino)butanamide
CID 55340431
4-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]pentanamide;dihydrochloride
CID 120564963
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]thiomorpholine-4-carboxamide
CID 60569564
3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,1-diethylurea
CID 60569410
2-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]acetamide;dihydrochloride
CID 119862338
2-(2,4-dichlorophenoxy)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]propanamide
CID 60569382
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111343309

Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
The IUPAC name of N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide (CID 60569215) is N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide.
What is the SMILES notation for N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
The canonical SMILES for N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide is CC(C)C(NC(=O)Nc1ccccc1)C(=O)NCCN1CCc2sccc2C1.
What is the InChIKey of N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
The InChIKey is JACJGUJXJVRAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-15(2)19(24-21(27)23-17-6-4-3-5-7-17)20(26)22-10-12-25-11-8-18-16(14-25)9-13-28-18/h3-7,9,13,15,19H,8,10-12,14H2,1-2H3,(H,22,26)(H2,23,24,27).
What are the key properties of N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide has a molecular weight of 400.55 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide is sourced from PubChem (CID 60569215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).