1-[[(3S,4R)-3-(dimethylamino)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]-3-methylurea

C15H27N5OS — CID 91920985

IUPAC1-[[(3S,4R)-3-(dimethylamino)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]-3-methylurea
SMILESCNC(=O)NC[C@H]1CCN(Cc2scnc2C)C[C@H]1N(C)C
InChIInChI=1S/C15H27N5OS/c1-11-14(22-10-18-11)9-20-6-5-12(7-17-15(21)16-2)13(8-20)19(3)4/h10,12-13H,5-9H2,1-4H3,(H2,16,17,21)/t12-,13-/m1/s1
InChIKeyMJIMOFGEVOGDOW-CHWSQXEVSA-N
MW325.48 g/mol
LogP1.13
Rot. Bonds5

About 1-[[(3S,4R)-3-(dimethylamino)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]-3-methylurea

1-[[(3S,4R)-3-(dimethylamino)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]-3-methylurea (PubChem CID 91920985) has the molecular formula C15H27N5OS and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-[[(3S,4R)-3-(dimethylamino)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]-3-methylurea.

Molecular Properties

Compound Name1-[[(3S,4R)-3-(dimethylamino)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]-3-methylurea
PubChem CID91920985
Molecular FormulaC15H27N5OS
Molecular Weight325.48 g/mol
Exact Mass325.19
IUPAC Name1-[[(3S,4R)-3-(dimethylamino)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]-3-methylurea
SMILESCNC(=O)NC[C@H]1CCN(Cc2scnc2C)C[C@H]1N(C)C
InChIInChI=1S/C15H27N5OS/c1-11-14(22-10-18-11)9-20-6-5-12(7-17-15(21)16-2)13(8-20)19(3)4/h10,12-13H,5-9H2,1-4H3,(H2,16,17,21)/t12-,13-/m1/s1
InChIKeyMJIMOFGEVOGDOW-CHWSQXEVSA-N
XLogP1.13
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,4R)-3-(dimethylamino)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]-3-methylurea?
The IUPAC name of 1-[[(3S,4R)-3-(dimethylamino)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]-3-methylurea (CID 91920985) is 1-[[(3S,4R)-3-(dimethylamino)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]-3-methylurea.
What is the SMILES notation for 1-[[(3S,4R)-3-(dimethylamino)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]-3-methylurea?
The canonical SMILES for 1-[[(3S,4R)-3-(dimethylamino)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]-3-methylurea is CNC(=O)NC[C@H]1CCN(Cc2scnc2C)C[C@H]1N(C)C.
What is the InChIKey of 1-[[(3S,4R)-3-(dimethylamino)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]-3-methylurea?
The InChIKey is MJIMOFGEVOGDOW-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H27N5OS/c1-11-14(22-10-18-11)9-20-6-5-12(7-17-15(21)16-2)13(8-20)19(3)4/h10,12-13H,5-9H2,1-4H3,(H2,16,17,21)/t12-,13-/m1/s1.
What are the key properties of 1-[[(3S,4R)-3-(dimethylamino)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]-3-methylurea?
1-[[(3S,4R)-3-(dimethylamino)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]-3-methylurea has a molecular weight of 325.48 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,4R)-3-(dimethylamino)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]-3-methylurea is sourced from PubChem (CID 91920985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).