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

C15H21N5OS — CID 129004237

IUPAC1-methyl-3-(2-methylpyrazol-3-yl)-1-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]urea
SMILESCc1nc2c(s1)CCCC2CN(C)C(=O)Nc1ccnn1C
InChIInChI=1S/C15H21N5OS/c1-10-17-14-11(5-4-6-12(14)22-10)9-19(2)15(21)18-13-7-8-16-20(13)3/h7-8,11H,4-6,9H2,1-3H3,(H,18,21)
InChIKeyBWYAEFNBSSEOHK-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.77
Rot. Bonds3

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

1-methyl-3-(2-methylpyrazol-3-yl)-1-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]urea (PubChem CID 129004237) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-methyl-3-(2-methylpyrazol-3-yl)-1-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-methyl-3-(2-methylpyrazol-3-yl)-1-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]urea
PubChem CID129004237
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC Name1-methyl-3-(2-methylpyrazol-3-yl)-1-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]urea
SMILESCc1nc2c(s1)CCCC2CN(C)C(=O)Nc1ccnn1C
InChIInChI=1S/C15H21N5OS/c1-10-17-14-11(5-4-6-12(14)22-10)9-19(2)15(21)18-13-7-8-16-20(13)3/h7-8,11H,4-6,9H2,1-3H3,(H,18,21)
InChIKeyBWYAEFNBSSEOHK-UHFFFAOYSA-N
XLogP2.77
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-1-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]urea
CID 128965364
N-methyl-2-(methylcarbamoylamino)-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]acetamide
CID 129333127
N,2,5-trimethyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrazole-3-carboxamide
CID 129328717
N-methyl-N-[[(4R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1H-pyrazole-5-carboxamide
CID 129329818
N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 129001148
N,1,3,5-tetramethyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrazole-4-carboxamide
CID 129334416
2-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]acetamide
CID 129001150
1-cyclopropyl-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]pyrrole-2-carboxamide
CID 129331593
N,1-dimethyl-N-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 129001149
(2S)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 129329748
(2R)-2-(carbamoylamino)-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]propanamide
CID 129336360

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methylpyrazol-3-yl)-1-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]urea?
The IUPAC name of 1-methyl-3-(2-methylpyrazol-3-yl)-1-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]urea (CID 129004237) is 1-methyl-3-(2-methylpyrazol-3-yl)-1-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]urea.
What is the SMILES notation for 1-methyl-3-(2-methylpyrazol-3-yl)-1-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]urea?
The canonical SMILES for 1-methyl-3-(2-methylpyrazol-3-yl)-1-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]urea is Cc1nc2c(s1)CCCC2CN(C)C(=O)Nc1ccnn1C.
What is the InChIKey of 1-methyl-3-(2-methylpyrazol-3-yl)-1-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]urea?
The InChIKey is BWYAEFNBSSEOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-10-17-14-11(5-4-6-12(14)22-10)9-19(2)15(21)18-13-7-8-16-20(13)3/h7-8,11H,4-6,9H2,1-3H3,(H,18,21).
What are the key properties of 1-methyl-3-(2-methylpyrazol-3-yl)-1-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]urea?
1-methyl-3-(2-methylpyrazol-3-yl)-1-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]urea has a molecular weight of 319.43 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methylpyrazol-3-yl)-1-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]urea is sourced from PubChem (CID 129004237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).