N-[(1R)-2-methyl-1-phenylpropyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide

C20H28N4OS — CID 52763089

IUPACN-[(1R)-2-methyl-1-phenylpropyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide
SMILESCC(C)[C@@H](NC(=O)CN1CCCN(c2nccs2)CC1)c1ccccc1
InChIInChI=1S/C20H28N4OS/c1-16(2)19(17-7-4-3-5-8-17)22-18(25)15-23-10-6-11-24(13-12-23)20-21-9-14-26-20/h3-5,7-9,14,16,19H,6,10-13,15H2,1-2H3,(H,22,25)/t19-/m1/s1
InChIKeyWYBFIZYZHFUWNG-LJQANCHMSA-N
MW372.54 g/mol
LogP3.17
Rot. Bonds6

About N-[(1R)-2-methyl-1-phenylpropyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide

N-[(1R)-2-methyl-1-phenylpropyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide (PubChem CID 52763089) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is N-[(1R)-2-methyl-1-phenylpropyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-2-methyl-1-phenylpropyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide
PubChem CID52763089
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC NameN-[(1R)-2-methyl-1-phenylpropyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide
SMILESCC(C)[C@@H](NC(=O)CN1CCCN(c2nccs2)CC1)c1ccccc1
InChIInChI=1S/C20H28N4OS/c1-16(2)19(17-7-4-3-5-8-17)22-18(25)15-23-10-6-11-24(13-12-23)20-21-9-14-26-20/h3-5,7-9,14,16,19H,6,10-13,15H2,1-2H3,(H,22,25)/t19-/m1/s1
InChIKeyWYBFIZYZHFUWNG-LJQANCHMSA-N
XLogP3.17
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[cyclopropyl(phenyl)methyl]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 86919337
N-(2-methyl-1-phenylpropyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 51284732
2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 52510657
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide
CID 56684572
N-(2-methyl-1-phenylpropyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide
CID 42891215
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(1S)-2-methyl-1-phenylpropyl]acetamide
CID 41367420
N-(2-phenylpropyl)-4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carboxamide
CID 48508752
N-(2-methyl-1-pyridin-3-ylpropyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 118773371
N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 125164687
N-tert-butyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 51194247
ethyl 4-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 46665939
2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
CID 56571081

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-methyl-1-phenylpropyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-[(1R)-2-methyl-1-phenylpropyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide (CID 52763089) is N-[(1R)-2-methyl-1-phenylpropyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-[(1R)-2-methyl-1-phenylpropyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-[(1R)-2-methyl-1-phenylpropyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide is CC(C)[C@@H](NC(=O)CN1CCCN(c2nccs2)CC1)c1ccccc1.
What is the InChIKey of N-[(1R)-2-methyl-1-phenylpropyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is WYBFIZYZHFUWNG-LJQANCHMSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-16(2)19(17-7-4-3-5-8-17)22-18(25)15-23-10-6-11-24(13-12-23)20-21-9-14-26-20/h3-5,7-9,14,16,19H,6,10-13,15H2,1-2H3,(H,22,25)/t19-/m1/s1.
What are the key properties of N-[(1R)-2-methyl-1-phenylpropyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide?
N-[(1R)-2-methyl-1-phenylpropyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 372.54 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-methyl-1-phenylpropyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 52763089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).