N-[(1S)-2-[4-(aminomethyl)phenyl]-1-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]ethyl]acetamide

C16H20N4O2S — CID 162199031

IUPACN-[(1S)-2-[4-(aminomethyl)phenyl]-1-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]ethyl]acetamide
SMILESCC(=O)Cc1nnc([C@H](Cc2ccc(CN)cc2)NC(C)=O)s1
InChIInChI=1S/C16H20N4O2S/c1-10(21)7-15-19-20-16(23-15)14(18-11(2)22)8-12-3-5-13(9-17)6-4-12/h3-6,14H,7-9,17H2,1-2H3,(H,18,22)/t14-/m0/s1
InChIKeyQBYHPQWVKGCQRG-AWEZNQCLSA-N
MW332.43 g/mol
LogP1.55
Rot. Bonds7

About N-[(1S)-2-[4-(aminomethyl)phenyl]-1-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]ethyl]acetamide

N-[(1S)-2-[4-(aminomethyl)phenyl]-1-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]ethyl]acetamide (PubChem CID 162199031) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-[(1S)-2-[4-(aminomethyl)phenyl]-1-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-(aminomethyl)phenyl]-1-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]ethyl]acetamide
PubChem CID162199031
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC NameN-[(1S)-2-[4-(aminomethyl)phenyl]-1-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]ethyl]acetamide
SMILESCC(=O)Cc1nnc([C@H](Cc2ccc(CN)cc2)NC(C)=O)s1
InChIInChI=1S/C16H20N4O2S/c1-10(21)7-15-19-20-16(23-15)14(18-11(2)22)8-12-3-5-13(9-17)6-4-12/h3-6,14H,7-9,17H2,1-2H3,(H,18,22)/t14-/m0/s1
InChIKeyQBYHPQWVKGCQRG-AWEZNQCLSA-N
XLogP1.55
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-(aminomethyl)phenyl]-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide
CID 138586426
N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide
CID 138586612
N-[2-(4-aminophenyl)-1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)ethyl]acetamide;ethane
CID 142574877
N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide;ethane
CID 142574788
N-[2-[5-(aminomethyl)-2-pyridinyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]ethyl]acetamide
CID 138601529
2-[5-[(1S)-1-acetamido-2-[4-(aminomethyl)phenyl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylpropanamide
CID 138601422
N-[(1S)-2-(4-aminophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]acetamide;ethane;formaldehyde
CID 144710311
N-[1-[5-[3-bromo-5-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2-(4-ethylphenyl)ethyl]acetamide
CID 158146815
2-[[2-acetamido-3-[4-(aminomethyl)phenyl]propanoyl]amino]-2-methylpropanamide
CID 138590894
N-[2-[4-(aminomethyl)phenyl]-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride
CID 138586563
N-[2-[4-[[3-[2-acetamido-2-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]anilino]methyl]phenyl]-1-(5-quinolin-4-yl-1,3,4-thiadiazol-2-yl)ethyl]acetamide
CID 154988208
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-(aminomethyl)phenyl]-1-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]ethyl]acetamide?
The IUPAC name of N-[(1S)-2-[4-(aminomethyl)phenyl]-1-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]ethyl]acetamide (CID 162199031) is N-[(1S)-2-[4-(aminomethyl)phenyl]-1-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-2-[4-(aminomethyl)phenyl]-1-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-2-[4-(aminomethyl)phenyl]-1-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]ethyl]acetamide is CC(=O)Cc1nnc([C@H](Cc2ccc(CN)cc2)NC(C)=O)s1.
What is the InChIKey of N-[(1S)-2-[4-(aminomethyl)phenyl]-1-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]ethyl]acetamide?
The InChIKey is QBYHPQWVKGCQRG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-10(21)7-15-19-20-16(23-15)14(18-11(2)22)8-12-3-5-13(9-17)6-4-12/h3-6,14H,7-9,17H2,1-2H3,(H,18,22)/t14-/m0/s1.
What are the key properties of N-[(1S)-2-[4-(aminomethyl)phenyl]-1-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]ethyl]acetamide?
N-[(1S)-2-[4-(aminomethyl)phenyl]-1-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]ethyl]acetamide has a molecular weight of 332.43 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-(aminomethyl)phenyl]-1-[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]ethyl]acetamide is sourced from PubChem (CID 162199031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).