N-[(2R)-butan-2-yl]-4-[[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzamide

C17H21N5OS — CID 94431772

IUPACN-[(2R)-butan-2-yl]-4-[[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzamide
SMILESCC[C@@H](C)NC(=O)c1ccc(CNc2nn3cc(C)nc3s2)cc1
InChIInChI=1S/C17H21N5OS/c1-4-11(2)19-15(23)14-7-5-13(6-8-14)9-18-16-21-22-10-12(3)20-17(22)24-16/h5-8,10-11H,4,9H2,1-3H3,(H,18,21)(H,19,23)/t11-/m1/s1
InChIKeyDJKTWOSIAKGXCO-LLVKDONJSA-N
MW343.46 g/mol
LogP3.24
Rot. Bonds6

About N-[(2R)-butan-2-yl]-4-[[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzamide

N-[(2R)-butan-2-yl]-4-[[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzamide (PubChem CID 94431772) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-4-[[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-4-[[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzamide
PubChem CID94431772
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC NameN-[(2R)-butan-2-yl]-4-[[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzamide
SMILESCC[C@@H](C)NC(=O)c1ccc(CNc2nn3cc(C)nc3s2)cc1
InChIInChI=1S/C17H21N5OS/c1-4-11(2)19-15(23)14-7-5-13(6-8-14)9-18-16-21-22-10-12(3)20-17(22)24-16/h5-8,10-11H,4,9H2,1-3H3,(H,18,21)(H,19,23)/t11-/m1/s1
InChIKeyDJKTWOSIAKGXCO-LLVKDONJSA-N
XLogP3.24
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-methyl-N-[(4-methylphenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 35417217
N-[[4-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 94197268
N-butan-2-yl-4-(sulfanylmethyl)benzamide
CID 156809671
4-(aminomethyl)-N-[(2R)-butan-2-yl]benzamide
CID 30046782
N-butan-2-yl-4-(propan-2-yloxymethyl)benzamide
CID 60645984
4-[6-(benzylamino)pyridazin-3-yl]-N-butan-2-ylbenzamide
CID 53098814
4-[[(4-bromobenzoyl)amino]methyl]-N-butan-2-ylbenzamide
CID 4278402
N-[(2R)-butan-2-yl]-4-ethoxybenzamide
CID 721844
N-[[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-5-methylfuran-2-carboxamide
CID 94197302
N-[(2S)-butan-2-yl]-4-[[[2-(tetrazol-1-yl)acetyl]amino]methyl]benzamide
CID 94197439
N-[(2R)-butan-2-yl]-4-[[[2-(tetrazol-1-yl)acetyl]amino]methyl]benzamide
CID 94197438
N-butan-2-yl-2-(4-ethoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 22523809

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-4-[[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzamide?
The IUPAC name of N-[(2R)-butan-2-yl]-4-[[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzamide (CID 94431772) is N-[(2R)-butan-2-yl]-4-[[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-4-[[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-4-[[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzamide is CC[C@@H](C)NC(=O)c1ccc(CNc2nn3cc(C)nc3s2)cc1.
What is the InChIKey of N-[(2R)-butan-2-yl]-4-[[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzamide?
The InChIKey is DJKTWOSIAKGXCO-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-4-11(2)19-15(23)14-7-5-13(6-8-14)9-18-16-21-22-10-12(3)20-17(22)24-16/h5-8,10-11H,4,9H2,1-3H3,(H,18,21)(H,19,23)/t11-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-4-[[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzamide?
N-[(2R)-butan-2-yl]-4-[[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzamide has a molecular weight of 343.46 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-4-[[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzamide is sourced from PubChem (CID 94431772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).