1-[(S)-phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea

C15H16N6O2S — CID 97047933

IUPAC1-[(S)-phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea
SMILESCCCc1nc([C@@H](NC(=O)Nc2nncs2)c2ccccc2)no1
InChIInChI=1S/C15H16N6O2S/c1-2-6-11-17-13(21-23-11)12(10-7-4-3-5-8-10)18-14(22)19-15-20-16-9-24-15/h3-5,7-9,12H,2,6H2,1H3,(H2,18,19,20,22)/t12-/m0/s1
InChIKeyHKWGEGGZHARUGZ-LBPRGKRZSA-N
MW344.40 g/mol
LogP2.78
Rot. Bonds6

About 1-[(S)-phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea

1-[(S)-phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea (PubChem CID 97047933) has the molecular formula C15H16N6O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is 1-[(S)-phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(S)-phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea
PubChem CID97047933
Molecular FormulaC15H16N6O2S
Molecular Weight344.40 g/mol
Exact Mass344.11
IUPAC Name1-[(S)-phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea
SMILESCCCc1nc([C@@H](NC(=O)Nc2nncs2)c2ccccc2)no1
InChIInChI=1S/C15H16N6O2S/c1-2-6-11-17-13(21-23-11)12(10-7-4-3-5-8-10)18-14(22)19-15-20-16-9-24-15/h3-5,7-9,12H,2,6H2,1H3,(H2,18,19,20,22)/t12-/m0/s1
InChIKeyHKWGEGGZHARUGZ-LBPRGKRZSA-N
XLogP2.78
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-phenyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)acetic acid
CID 61193281
N-[(R)-phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 97321279
6-tert-butyl-N-[phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 133367144
2-(2,4-difluorophenoxy)-N-[(S)-phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
CID 96504500
(2R)-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid
CID 78972625
phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methanamine;hydrochloride
CID 54594395
2-phenyl-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid
CID 62878500
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 94024674
(3S)-5-oxo-3-phenyl-5-(1,3,4-thiadiazol-2-ylamino)pentanoic acid
CID 1085203
N-[(4-chlorophenyl)-phenylmethyl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butanamide
CID 55824272
1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 51106245
1-benzhydryl-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea
CID 71800484

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[(S)-phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea (CID 97047933) is 1-[(S)-phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[(S)-phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[(S)-phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea is CCCc1nc([C@@H](NC(=O)Nc2nncs2)c2ccccc2)no1.
What is the InChIKey of 1-[(S)-phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The InChIKey is HKWGEGGZHARUGZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16N6O2S/c1-2-6-11-17-13(21-23-11)12(10-7-4-3-5-8-10)18-14(22)19-15-20-16-9-24-15/h3-5,7-9,12H,2,6H2,1H3,(H2,18,19,20,22)/t12-/m0/s1.
What are the key properties of 1-[(S)-phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea?
1-[(S)-phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea has a molecular weight of 344.40 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 97047933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).