1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea

C14H19N5O2S — CID 129335126

IUPAC1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea
SMILESCc1nc(CNC(=O)NC[C@H]2CCCc3sc(C)nc32)no1
InChIInChI=1S/C14H19N5O2S/c1-8-17-12(19-21-8)7-16-14(20)15-6-10-4-3-5-11-13(10)18-9(2)22-11/h10H,3-7H2,1-2H3,(H2,15,16,20)/t10-/m1/s1
InChIKeyORNGPPVAGNQNAV-SNVBAGLBSA-N
MW321.41 g/mol
LogP2.06
Rot. Bonds4

About 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea

1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea (PubChem CID 129335126) has the molecular formula C14H19N5O2S and a molecular weight of 321.41 g/mol. Its IUPAC name is 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea.

Molecular Properties

Compound Name1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea
PubChem CID129335126
Molecular FormulaC14H19N5O2S
Molecular Weight321.41 g/mol
Exact Mass321.13
IUPAC Name1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea
SMILESCc1nc(CNC(=O)NC[C@H]2CCCc3sc(C)nc32)no1
InChIInChI=1S/C14H19N5O2S/c1-8-17-12(19-21-8)7-16-14(20)15-6-10-4-3-5-11-13(10)18-9(2)22-11/h10H,3-7H2,1-2H3,(H2,15,16,20)/t10-/m1/s1
InChIKeyORNGPPVAGNQNAV-SNVBAGLBSA-N
XLogP2.06
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]urea
CID 128998944
1-[(1-methylpyrazol-4-yl)methyl]-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea
CID 129335887
1-(4-methyl-1,2-oxazol-3-yl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea
CID 129335768
(1S)-2,2-dimethyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]cyclopropane-1-carboxamide
CID 129329847
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]acetamide
CID 129336298
1-(3-methyl-4-pyridinyl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea
CID 129328842
6-ethyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-3,4-dihydro-2H-pyran-5-carboxamide
CID 166206052
N,3,5-trimethyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1,2-oxazole-4-carboxamide
CID 128967867
2-(4-methyl-2-oxo-1-pyridinyl)-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]acetamide
CID 166224288
N-methyl-2-(methylcarbamoylamino)-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]acetamide
CID 129333127
5-(methoxymethyl)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1,2-oxazole-3-carboxamide
CID 129339212
4-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid
CID 106402786

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea?
The IUPAC name of 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea (CID 129335126) is 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea.
What is the SMILES notation for 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea?
The canonical SMILES for 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea is Cc1nc(CNC(=O)NC[C@H]2CCCc3sc(C)nc32)no1.
What is the InChIKey of 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea?
The InChIKey is ORNGPPVAGNQNAV-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H19N5O2S/c1-8-17-12(19-21-8)7-16-14(20)15-6-10-4-3-5-11-13(10)18-9(2)22-11/h10H,3-7H2,1-2H3,(H2,15,16,20)/t10-/m1/s1.
What are the key properties of 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea?
1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea has a molecular weight of 321.41 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea is sourced from PubChem (CID 129335126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).