1-[(3R,4S)-4-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one

C16H25N3OS — CID 96513391

IUPAC1-[(3R,4S)-4-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](NCc2csc(C3CC3)n2)[C@H](C)C1
InChIInChI=1S/C16H25N3OS/c1-3-15(20)19-7-6-14(11(2)9-19)17-8-13-10-21-16(18-13)12-4-5-12/h10-12,14,17H,3-9H2,1-2H3/t11-,14+/m1/s1
InChIKeyFFZSEKRMUXVZTA-RISCZKNCSA-N
MW307.46 g/mol
LogP2.76
Rot. Bonds5

About 1-[(3R,4S)-4-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one

1-[(3R,4S)-4-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one (PubChem CID 96513391) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-4-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one
PubChem CID96513391
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name1-[(3R,4S)-4-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](NCc2csc(C3CC3)n2)[C@H](C)C1
InChIInChI=1S/C16H25N3OS/c1-3-15(20)19-7-6-14(11(2)9-19)17-8-13-10-21-16(18-13)12-4-5-12/h10-12,14,17H,3-9H2,1-2H3/t11-,14+/m1/s1
InChIKeyFFZSEKRMUXVZTA-RISCZKNCSA-N
XLogP2.76
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3R,4S)-4-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one (CID 96513391) is 1-[(3R,4S)-4-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3R,4S)-4-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3R,4S)-4-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](NCc2csc(C3CC3)n2)[C@H](C)C1.
What is the InChIKey of 1-[(3R,4S)-4-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one?
The InChIKey is FFZSEKRMUXVZTA-RISCZKNCSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-3-15(20)19-7-6-14(11(2)9-19)17-8-13-10-21-16(18-13)12-4-5-12/h10-12,14,17H,3-9H2,1-2H3/t11-,14+/m1/s1.
What are the key properties of 1-[(3R,4S)-4-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one?
1-[(3R,4S)-4-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one has a molecular weight of 307.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-[(2-cyclopropyl-1,3-thiazol-4-yl)methylamino]-3-methylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 96513391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).