1-[4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-yl]-3-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]urea

C16H19N5O2S — CID 167901737

IUPAC1-[4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-yl]-3-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]urea
SMILESCn1nccc1-c1csc(NC(=O)NC[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)n1
InChIInChI=1S/C16H19N5O2S/c1-21-12(2-3-18-21)11-7-24-16(19-11)20-15(22)17-6-8-4-13-9-5-10(9)14(8)23-13/h2-3,7-10,13-14H,4-6H2,1H3,(H2,17,19,20,22)/t8-,9+,10-,13-,14+/m0/s1
InChIKeyASYIVUIOYHMSKT-AUWDCVOYSA-N
MW345.43 g/mol
LogP2.09
Rot. Bonds4

About 1-[4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-yl]-3-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]urea

1-[4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-yl]-3-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]urea (PubChem CID 167901737) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is 1-[4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-yl]-3-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]urea.

Molecular Properties

Compound Name1-[4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-yl]-3-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]urea
PubChem CID167901737
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name1-[4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-yl]-3-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]urea
SMILESCn1nccc1-c1csc(NC(=O)NC[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)n1
InChIInChI=1S/C16H19N5O2S/c1-21-12(2-3-18-21)11-7-24-16(19-11)20-15(22)17-6-8-4-13-9-5-10(9)14(8)23-13/h2-3,7-10,13-14H,4-6H2,1H3,(H2,17,19,20,22)/t8-,9+,10-,13-,14+/m0/s1
InChIKeyASYIVUIOYHMSKT-AUWDCVOYSA-N
XLogP2.09
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-yl]-3-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]urea with MolForge

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Related Compounds

1-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 154846724
(3aR,6aS)-N-[4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-yl]-2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene-5-carboxamide
CID 167896651
(1R,5S)-6-methyl-N-[4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 167939990
2-(1-ethyltriazol-4-yl)-N-[4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-yl]acetamide
CID 167813319
1-[3-[[4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470836
2-methyl-N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-4-oxo-3H-pyrido[3,2-d]pyrimidine-6-carboxamide
CID 167915062
4-[(3-methoxyphenoxy)methyl]-N-[4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 19500970
1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(4-phenyl-1,3-thiazol-2-yl)urea
CID 55535969
2-[4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-yl]phenol
CID 137000832
1-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[(3-methyltriazol-4-yl)methyl]urea
CID 166209124
1-(4-ethyl-1,3-thiazol-2-yl)-3-[(2-propan-2-yloxolan-3-yl)methyl]urea
CID 71976469
4-[2-[[4-methoxy-3-(2-methylpyrazol-3-yl)benzoyl]amino]-1,3-thiazol-4-yl]-5-methylfuran-2-carboxamide
CID 166193471

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-yl]-3-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]urea?
The IUPAC name of 1-[4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-yl]-3-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]urea (CID 167901737) is 1-[4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-yl]-3-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]urea.
What is the SMILES notation for 1-[4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-yl]-3-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]urea?
The canonical SMILES for 1-[4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-yl]-3-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]urea is Cn1nccc1-c1csc(NC(=O)NC[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)n1.
What is the InChIKey of 1-[4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-yl]-3-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]urea?
The InChIKey is ASYIVUIOYHMSKT-AUWDCVOYSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-21-12(2-3-18-21)11-7-24-16(19-11)20-15(22)17-6-8-4-13-9-5-10(9)14(8)23-13/h2-3,7-10,13-14H,4-6H2,1H3,(H2,17,19,20,22)/t8-,9+,10-,13-,14+/m0/s1.
What are the key properties of 1-[4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-yl]-3-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]urea?
1-[4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-yl]-3-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]urea has a molecular weight of 345.43 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-yl]-3-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]urea is sourced from PubChem (CID 167901737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).