tert-butyl (3S)-3-[[(3R)-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate

C22H31N5O3S — CID 51961162

IUPACtert-butyl (3S)-3-[[(3R)-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@@H]2CCCN(c3ncnc4ccsc34)C2)C1
InChIInChI=1S/C22H31N5O3S/c1-22(2,3)30-21(29)27-10-4-6-15(12-27)20(28)25-16-7-5-9-26(13-16)19-18-17(8-11-31-18)23-14-24-19/h8,11,14-16H,4-7,9-10,12-13H2,1-3H3,(H,25,28)/t15-,16+/m0/s1
InChIKeyATQILBCKPFRPQC-JKSUJKDBSA-N
MW445.59 g/mol
LogP3.42
Rot. Bonds3

About tert-butyl (3S)-3-[[(3R)-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[(3R)-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 51961162) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(3R)-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(3R)-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate
PubChem CID51961162
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC Nametert-butyl (3S)-3-[[(3R)-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@@H]2CCCN(c3ncnc4ccsc34)C2)C1
InChIInChI=1S/C22H31N5O3S/c1-22(2,3)30-21(29)27-10-4-6-15(12-27)20(28)25-16-7-5-9-26(13-16)19-18-17(8-11-31-18)23-14-24-19/h8,11,14-16H,4-7,9-10,12-13H2,1-3H3,(H,25,28)/t15-,16+/m0/s1
InChIKeyATQILBCKPFRPQC-JKSUJKDBSA-N
XLogP3.42
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S)-3-[[(3R)-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]carbamoyl]piperidine-1-carboxylate
CID 129416926
tert-butyl (3R)-3-(1,3-thiazol-2-ylcarbamoyl)piperidine-1-carboxylate
CID 41113080
N-[(3R,4S)-3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl]cyclohexanecarboxamide;formic acid
CID 171709970
tert-butyl (3R)-3-[[(3R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate
CID 51961600
tert-butyl (3S)-3-[[(3S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate
CID 129377148
tert-butyl 3-(1,2,3,4-tetrahydronaphthalen-2-ylcarbamoyl)piperidine-1-carboxylate
CID 55438903
[(3S)-3-methylpiperidin-1-yl]-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)methanone
CID 36835902
tert-butyl (3R)-3-[[(3S)-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate
CID 51961604
pyrrolidin-1-yl-[(3R)-1-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)piperidin-3-yl]methanone
CID 95558166
tert-butyl 3-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]piperidine-1-carboxylate
CID 84554291
tert-butyl N-(1-thieno[3,2-b]pyridin-7-ylpyrrolidin-3-yl)carbamate
CID 122142851
N-cyclopropyl-1-(6,7-dimethoxyquinazolin-4-yl)piperidine-3-carboxamide
CID 165435283

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(3R)-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(3R)-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate (CID 51961162) is tert-butyl (3S)-3-[[(3R)-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(3R)-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(3R)-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@@H]2CCCN(c3ncnc4ccsc34)C2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[(3R)-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is ATQILBCKPFRPQC-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-22(2,3)30-21(29)27-10-4-6-15(12-27)20(28)25-16-7-5-9-26(13-16)19-18-17(8-11-31-18)23-14-24-19/h8,11,14-16H,4-7,9-10,12-13H2,1-3H3,(H,25,28)/t15-,16+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(3R)-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[(3R)-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 445.59 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(3R)-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-3-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 51961162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).