1-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea

C15H29N3O3S — CID 98753239

IUPAC1-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea
SMILESC[C@@H]1C[C@H](C)CN(C[C@H](C)NC(=O)N[C@@H]2CCS(=O)(=O)C2)C1
InChIInChI=1S/C15H29N3O3S/c1-11-6-12(2)8-18(7-11)9-13(3)16-15(19)17-14-4-5-22(20,21)10-14/h11-14H,4-10H2,1-3H3,(H2,16,17,19)/t11-,12+,13-,14+/m0/s1
InChIKeyGIACINZSQKNTEK-RFQIPJPRSA-N
MW331.48 g/mol
LogP0.84
Rot. Bonds4

About 1-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea

1-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea (PubChem CID 98753239) has the molecular formula C15H29N3O3S and a molecular weight of 331.48 g/mol. Its IUPAC name is 1-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea.

Molecular Properties

Compound Name1-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea
PubChem CID98753239
Molecular FormulaC15H29N3O3S
Molecular Weight331.48 g/mol
Exact Mass331.19
IUPAC Name1-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea
SMILESC[C@@H]1C[C@H](C)CN(C[C@H](C)NC(=O)N[C@@H]2CCS(=O)(=O)C2)C1
InChIInChI=1S/C15H29N3O3S/c1-11-6-12(2)8-18(7-11)9-13(3)16-15(19)17-14-4-5-22(20,21)10-14/h11-14H,4-10H2,1-3H3,(H2,16,17,19)/t11-,12+,13-,14+/m0/s1
InChIKeyGIACINZSQKNTEK-RFQIPJPRSA-N
XLogP0.84
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]urea
CID 94193995
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylcyclohexyl)urea
CID 98160954
N-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
CID 74661754
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid
CID 61181320
(2R)-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]piperidine-2-carboxamide
CID 119863487
1-cyclopropyl-3-(1-piperidin-1-ylpropan-2-yl)urea
CID 115579826
N-(1,1-dioxothiolan-3-yl)-2-(4-methylpiperidin-1-yl)acetamide
CID 51170868
(2S)-N-cycloheptyl-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide
CID 51719234
1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141742
2-amino-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
CID 24698207
1-cyclopentyl-3-(1-piperidin-1-ylpropan-2-yl)urea
CID 113222806

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea?
The IUPAC name of 1-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea (CID 98753239) is 1-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea.
What is the SMILES notation for 1-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea?
The canonical SMILES for 1-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea is C[C@@H]1C[C@H](C)CN(C[C@H](C)NC(=O)N[C@@H]2CCS(=O)(=O)C2)C1.
What is the InChIKey of 1-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea?
The InChIKey is GIACINZSQKNTEK-RFQIPJPRSA-N. The full InChI is InChI=1S/C15H29N3O3S/c1-11-6-12(2)8-18(7-11)9-13(3)16-15(19)17-14-4-5-22(20,21)10-14/h11-14H,4-10H2,1-3H3,(H2,16,17,19)/t11-,12+,13-,14+/m0/s1.
What are the key properties of 1-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea?
1-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea has a molecular weight of 331.48 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-3-[(3R)-1,1-dioxothiolan-3-yl]urea is sourced from PubChem (CID 98753239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).