1-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-3-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea

C16H22N6O2S — CID 99812552

IUPAC1-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-3-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
SMILESCc1csc([C@@H](C)NC(=O)N[C@@H]2CCCN(c3ccn(C)n3)C2=O)n1
InChIInChI=1S/C16H22N6O2S/c1-10-9-25-14(17-10)11(2)18-16(24)19-12-5-4-7-22(15(12)23)13-6-8-21(3)20-13/h6,8-9,11-12H,4-5,7H2,1-3H3,(H2,18,19,24)/t11-,12-/m1/s1
InChIKeyGWMVHIZZHXJWQE-VXGBXAGGSA-N
MW362.46 g/mol
LogP1.74
Rot. Bonds4

About 1-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-3-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea

1-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-3-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea (PubChem CID 99812552) has the molecular formula C16H22N6O2S and a molecular weight of 362.46 g/mol. Its IUPAC name is 1-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-3-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-3-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
PubChem CID99812552
Molecular FormulaC16H22N6O2S
Molecular Weight362.46 g/mol
Exact Mass362.15
IUPAC Name1-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-3-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
SMILESCc1csc([C@@H](C)NC(=O)N[C@@H]2CCCN(c3ccn(C)n3)C2=O)n1
InChIInChI=1S/C16H22N6O2S/c1-10-9-25-14(17-10)11(2)18-16(24)19-12-5-4-7-22(15(12)23)13-6-8-21(3)20-13/h6,8-9,11-12H,4-5,7H2,1-3H3,(H2,18,19,24)/t11-,12-/m1/s1
InChIKeyGWMVHIZZHXJWQE-VXGBXAGGSA-N
XLogP1.74
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-3-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?
The IUPAC name of 1-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-3-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea (CID 99812552) is 1-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-3-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea.
What is the SMILES notation for 1-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-3-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?
The canonical SMILES for 1-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-3-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea is Cc1csc([C@@H](C)NC(=O)N[C@@H]2CCCN(c3ccn(C)n3)C2=O)n1.
What is the InChIKey of 1-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-3-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?
The InChIKey is GWMVHIZZHXJWQE-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H22N6O2S/c1-10-9-25-14(17-10)11(2)18-16(24)19-12-5-4-7-22(15(12)23)13-6-8-21(3)20-13/h6,8-9,11-12H,4-5,7H2,1-3H3,(H2,18,19,24)/t11-,12-/m1/s1.
What are the key properties of 1-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-3-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?
1-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-3-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea has a molecular weight of 362.46 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-3-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea is sourced from PubChem (CID 99812552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).