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

C14H18N4O2S — CID 129335768

IUPAC1-(4-methyl-1,2-oxazol-3-yl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea
SMILESCc1nc2c(s1)CCC[C@H]2CNC(=O)Nc1nocc1C
InChIInChI=1S/C14H18N4O2S/c1-8-7-20-18-13(8)17-14(19)15-6-10-4-3-5-11-12(10)16-9(2)21-11/h7,10H,3-6H2,1-2H3,(H2,15,17,18,19)/t10-/m0/s1
InChIKeyPQGRGJXAGHZPNJ-JTQLQIEISA-N
MW306.39 g/mol
LogP2.99
Rot. Bonds3

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

1-(4-methyl-1,2-oxazol-3-yl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea (PubChem CID 129335768) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 1-(4-methyl-1,2-oxazol-3-yl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-methyl-1,2-oxazol-3-yl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea
PubChem CID129335768
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name1-(4-methyl-1,2-oxazol-3-yl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea
SMILESCc1nc2c(s1)CCC[C@H]2CNC(=O)Nc1nocc1C
InChIInChI=1S/C14H18N4O2S/c1-8-7-20-18-13(8)17-14(19)15-6-10-4-3-5-11-12(10)16-9(2)21-11/h7,10H,3-6H2,1-2H3,(H2,15,17,18,19)/t10-/m0/s1
InChIKeyPQGRGJXAGHZPNJ-JTQLQIEISA-N
XLogP2.99
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methyl-1,2-oxazol-3-yl)-3-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea
CID 129335769
1-(3-methyl-4-pyridinyl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea
CID 129328842
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
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
(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
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
2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]acetamide
CID 129001174
3-chloro-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyridine-4-carboxamide
CID 129329879
2-(4-methyl-2-oxo-1-pyridinyl)-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]acetamide
CID 166224288
1-methyl-1-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-3-(4-methylthiophen-3-yl)urea
CID 129331247

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,2-oxazol-3-yl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea?
The IUPAC name of 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) is 1-(4-methyl-1,2-oxazol-3-yl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea.
What is the SMILES notation for 1-(4-methyl-1,2-oxazol-3-yl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea?
The canonical SMILES for 1-(4-methyl-1,2-oxazol-3-yl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea is Cc1nc2c(s1)CCC[C@H]2CNC(=O)Nc1nocc1C.
What is the InChIKey of 1-(4-methyl-1,2-oxazol-3-yl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea?
The InChIKey is PQGRGJXAGHZPNJ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-8-7-20-18-13(8)17-14(19)15-6-10-4-3-5-11-12(10)16-9(2)21-11/h7,10H,3-6H2,1-2H3,(H2,15,17,18,19)/t10-/m0/s1.
What are the key properties of 1-(4-methyl-1,2-oxazol-3-yl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea?
1-(4-methyl-1,2-oxazol-3-yl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea has a molecular weight of 306.39 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,2-oxazol-3-yl)-3-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]urea is sourced from PubChem (CID 129335768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).