1-methyl-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[(3S)-thiolan-3-yl]urea

C17H26N4OS — CID 97348072

IUPAC1-methyl-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[(3S)-thiolan-3-yl]urea
SMILESCc1ccc(CNC(=O)N(C)[C@H]2CCSC2)c(N2CCCC2)n1
InChIInChI=1S/C17H26N4OS/c1-13-5-6-14(16(19-13)21-8-3-4-9-21)11-18-17(22)20(2)15-7-10-23-12-15/h5-6,15H,3-4,7-12H2,1-2H3,(H,18,22)/t15-/m0/s1
InChIKeyKNMHKYDJDIJPEC-HNNXBMFYSA-N
MW334.49 g/mol
LogP2.64
Rot. Bonds4

About 1-methyl-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[(3S)-thiolan-3-yl]urea

1-methyl-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[(3S)-thiolan-3-yl]urea (PubChem CID 97348072) has the molecular formula C17H26N4OS and a molecular weight of 334.49 g/mol. Its IUPAC name is 1-methyl-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[(3S)-thiolan-3-yl]urea.

Molecular Properties

Compound Name1-methyl-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[(3S)-thiolan-3-yl]urea
PubChem CID97348072
Molecular FormulaC17H26N4OS
Molecular Weight334.49 g/mol
Exact Mass334.18
IUPAC Name1-methyl-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[(3S)-thiolan-3-yl]urea
SMILESCc1ccc(CNC(=O)N(C)[C@H]2CCSC2)c(N2CCCC2)n1
InChIInChI=1S/C17H26N4OS/c1-13-5-6-14(16(19-13)21-8-3-4-9-21)11-18-17(22)20(2)15-7-10-23-12-15/h5-6,15H,3-4,7-12H2,1-2H3,(H,18,22)/t15-/m0/s1
InChIKeyKNMHKYDJDIJPEC-HNNXBMFYSA-N
XLogP2.64
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-methyl-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[(3S)-thiolan-3-yl]urea with MolForge

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Related Compounds

1-(2-hydroxypropyl)-1-methyl-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 84599317
1-(2-hydroxyethyl)-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-propylurea
CID 110028376
2-hydroxy-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide
CID 110028330
3-[[[methyl(thiolan-3-yl)carbamoyl]amino]methyl]benzoic acid
CID 61198361
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 110028362
3-(1-hydroxyethyl)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperidine-1-carboxamide
CID 110028358
1,2-dimethyl-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 86786119
1-[(2R)-2-methoxypropyl]-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 100661667
(3aS,6aS)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide
CID 126797585
1-(3-ethyl-2-hydroxypentyl)-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 110028347
(2R)-2-methyl-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 97347955
1-(1-hydroxy-4-methylpentan-3-yl)-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 110028346

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[(3S)-thiolan-3-yl]urea?
The IUPAC name of 1-methyl-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[(3S)-thiolan-3-yl]urea (CID 97348072) is 1-methyl-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[(3S)-thiolan-3-yl]urea.
What is the SMILES notation for 1-methyl-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[(3S)-thiolan-3-yl]urea?
The canonical SMILES for 1-methyl-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[(3S)-thiolan-3-yl]urea is Cc1ccc(CNC(=O)N(C)[C@H]2CCSC2)c(N2CCCC2)n1.
What is the InChIKey of 1-methyl-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[(3S)-thiolan-3-yl]urea?
The InChIKey is KNMHKYDJDIJPEC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N4OS/c1-13-5-6-14(16(19-13)21-8-3-4-9-21)11-18-17(22)20(2)15-7-10-23-12-15/h5-6,15H,3-4,7-12H2,1-2H3,(H,18,22)/t15-/m0/s1.
What are the key properties of 1-methyl-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[(3S)-thiolan-3-yl]urea?
1-methyl-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[(3S)-thiolan-3-yl]urea has a molecular weight of 334.49 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[(3S)-thiolan-3-yl]urea is sourced from PubChem (CID 97348072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).