1-methyl-3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1-[(1S)-1-thiophen-2-ylethyl]urea

C17H23N5OS — CID 94125224

IUPAC1-methyl-3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1-[(1S)-1-thiophen-2-ylethyl]urea
SMILESC[C@@H](c1cccs1)N(C)C(=O)N[C@H]1CCCN(c2ncccn2)C1
InChIInChI=1S/C17H23N5OS/c1-13(15-7-4-11-24-15)21(2)17(23)20-14-6-3-10-22(12-14)16-18-8-5-9-19-16/h4-5,7-9,11,13-14H,3,6,10,12H2,1-2H3,(H,20,23)/t13-,14-/m0/s1
InChIKeyVXUHGAGQCNMFPE-KBPBESRZSA-N
MW345.47 g/mol
LogP2.91
Rot. Bonds4

About 1-methyl-3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1-[(1S)-1-thiophen-2-ylethyl]urea

1-methyl-3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1-[(1S)-1-thiophen-2-ylethyl]urea (PubChem CID 94125224) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-methyl-3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1-[(1S)-1-thiophen-2-ylethyl]urea.

Molecular Properties

Compound Name1-methyl-3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1-[(1S)-1-thiophen-2-ylethyl]urea
PubChem CID94125224
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name1-methyl-3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1-[(1S)-1-thiophen-2-ylethyl]urea
SMILESC[C@@H](c1cccs1)N(C)C(=O)N[C@H]1CCCN(c2ncccn2)C1
InChIInChI=1S/C17H23N5OS/c1-13(15-7-4-11-24-15)21(2)17(23)20-14-6-3-10-22(12-14)16-18-8-5-9-19-16/h4-5,7-9,11,13-14H,3,6,10,12H2,1-2H3,(H,20,23)/t13-,14-/m0/s1
InChIKeyVXUHGAGQCNMFPE-KBPBESRZSA-N
XLogP2.91
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-methyl-3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1-[(1S)-1-thiophen-2-ylethyl]urea with MolForge

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Related Compounds

(2R)-2-amino-N-(1-pyrimidin-2-ylpiperidin-3-yl)propanamide;dihydrochloride
CID 119857933
3-amino-2-methyl-N-(1-pyrimidin-2-ylpiperidin-3-yl)butanamide;dihydrochloride
CID 120503187
(2S)-2-amino-N-(1-pyrimidin-2-ylpiperidin-3-yl)butanamide
CID 79024327
2-(aminomethyl)-3-methyl-N-(1-pyrimidin-2-ylpiperidin-3-yl)butanamide
CID 65224744
(2R)-2-pyrazol-1-yl-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide
CID 95134540
1-methyl-3-[2-(pyrimidin-2-ylamino)ethyl]-1-[(1R)-1-thiophen-2-ylethyl]urea
CID 94124053
4-acetyl-N-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]-1,4-diazepane-1-carboxamide
CID 94031653
(2S,3S)-2-amino-3-methyl-N-(1-pyrimidin-2-ylpiperidin-3-yl)pentanamide
CID 61179360
2-amino-2-cyclopropyl-N-(1-pyrimidin-2-ylpiperidin-3-yl)propanamide
CID 60866816
1-[methyl(1-thiophen-2-ylethyl)carbamoyl]azepane-2-carboxylic acid
CID 64561952
N-(4-methoxyphenyl)-2-[(1-pyrimidin-2-ylpiperidin-3-yl)amino]propanamide
CID 167857379
3-methylsulfanyl-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide
CID 42463878

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1-[(1S)-1-thiophen-2-ylethyl]urea?
The IUPAC name of 1-methyl-3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1-[(1S)-1-thiophen-2-ylethyl]urea (CID 94125224) is 1-methyl-3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1-[(1S)-1-thiophen-2-ylethyl]urea.
What is the SMILES notation for 1-methyl-3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1-[(1S)-1-thiophen-2-ylethyl]urea?
The canonical SMILES for 1-methyl-3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1-[(1S)-1-thiophen-2-ylethyl]urea is C[C@@H](c1cccs1)N(C)C(=O)N[C@H]1CCCN(c2ncccn2)C1.
What is the InChIKey of 1-methyl-3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1-[(1S)-1-thiophen-2-ylethyl]urea?
The InChIKey is VXUHGAGQCNMFPE-KBPBESRZSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-13(15-7-4-11-24-15)21(2)17(23)20-14-6-3-10-22(12-14)16-18-8-5-9-19-16/h4-5,7-9,11,13-14H,3,6,10,12H2,1-2H3,(H,20,23)/t13-,14-/m0/s1.
What are the key properties of 1-methyl-3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1-[(1S)-1-thiophen-2-ylethyl]urea?
1-methyl-3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1-[(1S)-1-thiophen-2-ylethyl]urea has a molecular weight of 345.47 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-1-[(1S)-1-thiophen-2-ylethyl]urea is sourced from PubChem (CID 94125224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).