1-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-3-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]urea

C16H22N6O2S — CID 99606663

IUPAC1-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-3-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]urea
SMILESCc1nc(CNC(=O)N[C@H]2CCCN(c3ccn(C)n3)C2=O)c(C)s1
InChIInChI=1S/C16H22N6O2S/c1-10-13(18-11(2)25-10)9-17-16(24)19-12-5-4-7-22(15(12)23)14-6-8-21(3)20-14/h6,8,12H,4-5,7,9H2,1-3H3,(H2,17,19,24)/t12-/m0/s1
InChIKeyYQLSACHRBILZKU-LBPRGKRZSA-N
MW362.46 g/mol
LogP1.49
Rot. Bonds4

About 1-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-3-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]urea

1-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-3-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]urea (PubChem CID 99606663) has the molecular formula C16H22N6O2S and a molecular weight of 362.46 g/mol. Its IUPAC name is 1-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-3-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]urea.

Molecular Properties

Compound Name1-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-3-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]urea
PubChem CID99606663
Molecular FormulaC16H22N6O2S
Molecular Weight362.46 g/mol
Exact Mass362.15
IUPAC Name1-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-3-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]urea
SMILESCc1nc(CNC(=O)N[C@H]2CCCN(c3ccn(C)n3)C2=O)c(C)s1
InChIInChI=1S/C16H22N6O2S/c1-10-13(18-11(2)25-10)9-17-16(24)19-12-5-4-7-22(15(12)23)14-6-8-21(3)20-14/h6,8,12H,4-5,7,9H2,1-3H3,(H2,17,19,24)/t12-/m0/s1
InChIKeyYQLSACHRBILZKU-LBPRGKRZSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-3-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]urea?
The IUPAC name of 1-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-3-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]urea (CID 99606663) is 1-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-3-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]urea.
What is the SMILES notation for 1-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-3-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]urea?
The canonical SMILES for 1-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-3-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]urea is Cc1nc(CNC(=O)N[C@H]2CCCN(c3ccn(C)n3)C2=O)c(C)s1.
What is the InChIKey of 1-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-3-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]urea?
The InChIKey is YQLSACHRBILZKU-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N6O2S/c1-10-13(18-11(2)25-10)9-17-16(24)19-12-5-4-7-22(15(12)23)14-6-8-21(3)20-14/h6,8,12H,4-5,7,9H2,1-3H3,(H2,17,19,24)/t12-/m0/s1.
What are the key properties of 1-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-3-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]urea?
1-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-3-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]urea has a molecular weight of 362.46 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-3-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]urea is sourced from PubChem (CID 99606663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).