tert-butyl N-[(3S)-1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]pyrrolidin-3-yl]carbamate

C16H22N6O4S — CID 59011987

IUPACtert-butyl N-[(3S)-1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]pyrrolidin-3-yl]carbamate
SMILESCOc1ncnc2sc(NC(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)nc12
InChIInChI=1S/C16H22N6O4S/c1-16(2,3)26-15(24)19-9-5-6-22(7-9)14(23)21-13-20-10-11(25-4)17-8-18-12(10)27-13/h8-9H,5-7H2,1-4H3,(H,19,24)(H,20,21,23)/t9-/m0/s1
InChIKeySVRSHXGLXZCFDU-VIFPVBQESA-N
MW394.46 g/mol
LogP2.23
Rot. Bonds3

About tert-butyl N-[(3S)-1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]pyrrolidin-3-yl]carbamate (PubChem CID 59011987) has the molecular formula C16H22N6O4S and a molecular weight of 394.46 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]pyrrolidin-3-yl]carbamate
PubChem CID59011987
Molecular FormulaC16H22N6O4S
Molecular Weight394.46 g/mol
Exact Mass394.14
IUPAC Nametert-butyl N-[(3S)-1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]pyrrolidin-3-yl]carbamate
SMILESCOc1ncnc2sc(NC(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)nc12
InChIInChI=1S/C16H22N6O4S/c1-16(2,3)26-15(24)19-9-5-6-22(7-9)14(23)21-13-20-10-11(25-4)17-8-18-12(10)27-13/h8-9H,5-7H2,1-4H3,(H,19,24)(H,20,21,23)/t9-/m0/s1
InChIKeySVRSHXGLXZCFDU-VIFPVBQESA-N
XLogP2.23
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Piperazine-1-carboxylic acid (7-methoxy-thiazolo[5,4-d]pyrimidin-2-yl)-amide trifluoroacetate salt
CID 86616508
N-(2-aminoethyl)formamide;2,2-difluoropropanoic acid;7-methoxy-N-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine
CID 143582243
4-aminopiperidine-1-carbaldehyde;7-methoxy-N-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine;3,3,3-trifluoroprop-1-en-2-ol
CID 143582255
(3S)-3-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]pyrrolidin-3-yl]carbamate;2,2,2-trifluoroacetic acid
CID 158009970
(3R)-3-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide;tert-butyl N-[(3R)-1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]pyrrolidin-3-yl]carbamate;2,2,2-trifluoroacetic acid
CID 158009971
4-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidine-1-carboxamide;tert-butyl N-[1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetic acid
CID 159850542
N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 161265043
(3S)-3-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 172735374
4-amino-N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 172753440
4-(7-Methoxy-thiazolo[5,4-d]pyrimidin-2-ylcarbamoyl)-piperazine-1-carboxylic acid tert-butyl ester
CID 59011930
[1-(7-methoxy-thiazolo[5,4-d]pyrimidin-2-ylcarbamoyl)-pyrrolidin-3(R)-yl]-carbamic acid tert-butyl ester
CID 59011933
(S)-3-amino-pyrrolidine-1-carboxylic acid (7-methoxy-thiazolo[5,4-d]pyrimidin-2-yl)-amide
CID 59011943

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]pyrrolidin-3-yl]carbamate (CID 59011987) is tert-butyl N-[(3S)-1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]pyrrolidin-3-yl]carbamate is COc1ncnc2sc(NC(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)nc12.
What is the InChIKey of tert-butyl N-[(3S)-1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is SVRSHXGLXZCFDU-VIFPVBQESA-N. The full InChI is InChI=1S/C16H22N6O4S/c1-16(2,3)26-15(24)19-9-5-6-22(7-9)14(23)21-13-20-10-11(25-4)17-8-18-12(10)27-13/h8-9H,5-7H2,1-4H3,(H,19,24)(H,20,21,23)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 394.46 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 59011987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).