1-cyclohexyl-3-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-thiazol-2-yl]urea

C21H29N7O2S — CID 27377339

IUPAC1-cyclohexyl-3-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1nc(CCC(=O)N2CCN(c3ncccn3)CC2)cs1)NC1CCCCC1
InChIInChI=1S/C21H29N7O2S/c29-18(27-11-13-28(14-12-27)19-22-9-4-10-23-19)8-7-17-15-31-21(25-17)26-20(30)24-16-5-2-1-3-6-16/h4,9-10,15-16H,1-3,5-8,11-14H2,(H2,24,25,26,30)
InChIKeyNMAALPOJMIAGSA-UHFFFAOYSA-N
MW443.58 g/mol
LogP2.67
Rot. Bonds6

About 1-cyclohexyl-3-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-thiazol-2-yl]urea

1-cyclohexyl-3-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-thiazol-2-yl]urea (PubChem CID 27377339) has the molecular formula C21H29N7O2S and a molecular weight of 443.58 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-thiazol-2-yl]urea
PubChem CID27377339
Molecular FormulaC21H29N7O2S
Molecular Weight443.58 g/mol
Exact Mass443.21
IUPAC Name1-cyclohexyl-3-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1nc(CCC(=O)N2CCN(c3ncccn3)CC2)cs1)NC1CCCCC1
InChIInChI=1S/C21H29N7O2S/c29-18(27-11-13-28(14-12-27)19-22-9-4-10-23-19)8-7-17-15-31-21(25-17)26-20(30)24-16-5-2-1-3-6-16/h4,9-10,15-16H,1-3,5-8,11-14H2,(H2,24,25,26,30)
InChIKeyNMAALPOJMIAGSA-UHFFFAOYSA-N
XLogP2.67
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 71601845
1-[(4-Methyl-1,3-thiazol-2-yl)methyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 45827576
1-[2-(2-Methyl-1,3-thiazol-4-yl)ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 45827799
1-[2-(2-Methyl-1,3-thiazol-4-yl)ethyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
CID 45831052
N-[1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperidin-3-yl]acetamide
CID 47053761
1-[(2-Methyl-1,3-thiazol-4-yl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
CID 51084056
1-[(2-Methyl-1,3-thiazol-4-yl)methyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 53502407
1-[4-(Dimethylamino)piperidin-1-yl]-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethanone
CID 53545528
1-(1,3,4,6,7,8,9,9a-Octahydropyrido[1,2-a]pyrazin-2-yl)-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethanone
CID 56799896
1-[4-(4-Methyl-1,3-thiazol-2-yl)piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 56815620
1-[4-(4-Methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
CID 56815621
3-Methoxy-1-[2-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]propan-1-one
CID 110270563

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-cyclohexyl-3-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-thiazol-2-yl]urea (CID 27377339) is 1-cyclohexyl-3-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-cyclohexyl-3-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-thiazol-2-yl]urea is O=C(Nc1nc(CCC(=O)N2CCN(c3ncccn3)CC2)cs1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-thiazol-2-yl]urea?
The InChIKey is NMAALPOJMIAGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2S/c29-18(27-11-13-28(14-12-27)19-22-9-4-10-23-19)8-7-17-15-31-21(25-17)26-20(30)24-16-5-2-1-3-6-16/h4,9-10,15-16H,1-3,5-8,11-14H2,(H2,24,25,26,30).
What are the key properties of 1-cyclohexyl-3-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-thiazol-2-yl]urea?
1-cyclohexyl-3-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-thiazol-2-yl]urea has a molecular weight of 443.58 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 27377339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).