2-methylpropyl 4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]piperidine-1-carboxylate

C20H31N3O3S — CID 155874857

IUPAC2-methylpropyl 4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]piperidine-1-carboxylate
SMILESCc1ncsc1C(=O)N1CCCCC1C1CCN(C(=O)OCC(C)C)CC1
InChIInChI=1S/C20H31N3O3S/c1-14(2)12-26-20(25)22-10-7-16(8-11-22)17-6-4-5-9-23(17)19(24)18-15(3)21-13-27-18/h13-14,16-17H,4-12H2,1-3H3
InChIKeyCROVRLJUKKCKMZ-UHFFFAOYSA-N
MW393.55 g/mol
LogP3.95
Rot. Bonds4

About 2-methylpropyl 4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]piperidine-1-carboxylate

2-methylpropyl 4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]piperidine-1-carboxylate (PubChem CID 155874857) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is 2-methylpropyl 4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]piperidine-1-carboxylate
PubChem CID155874857
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name2-methylpropyl 4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]piperidine-1-carboxylate
SMILESCc1ncsc1C(=O)N1CCCCC1C1CCN(C(=O)OCC(C)C)CC1
InChIInChI=1S/C20H31N3O3S/c1-14(2)12-26-20(25)22-10-7-16(8-11-22)17-6-4-5-9-23(17)19(24)18-15(3)21-13-27-18/h13-14,16-17H,4-12H2,1-3H3
InChIKeyCROVRLJUKKCKMZ-UHFFFAOYSA-N
XLogP3.95
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]piperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]piperidine-1-carboxylate (CID 155874857) is 2-methylpropyl 4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]piperidine-1-carboxylate is Cc1ncsc1C(=O)N1CCCCC1C1CCN(C(=O)OCC(C)C)CC1.
What is the InChIKey of 2-methylpropyl 4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]piperidine-1-carboxylate?
The InChIKey is CROVRLJUKKCKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-14(2)12-26-20(25)22-10-7-16(8-11-22)17-6-4-5-9-23(17)19(24)18-15(3)21-13-27-18/h13-14,16-17H,4-12H2,1-3H3.
What are the key properties of 2-methylpropyl 4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]piperidine-1-carboxylate?
2-methylpropyl 4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]piperidine-1-carboxylate has a molecular weight of 393.55 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155874857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).