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

C14H20N6O4S — CID 59011968

IUPACtert-butyl N-[2-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoylamino]ethyl]carbamate
SMILESCOc1ncnc2sc(NC(=O)NCCNC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C14H20N6O4S/c1-14(2,3)24-13(22)16-6-5-15-11(21)20-12-19-8-9(23-4)17-7-18-10(8)25-12/h7H,5-6H2,1-4H3,(H,16,22)(H2,15,19,20,21)
InChIKeyZZKVFBJCMJQDRN-UHFFFAOYSA-N
MW368.42 g/mol
LogP1.74
Rot. Bonds5

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

tert-butyl N-[2-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoylamino]ethyl]carbamate (PubChem CID 59011968) has the molecular formula C14H20N6O4S and a molecular weight of 368.42 g/mol. Its IUPAC name is tert-butyl N-[2-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoylamino]ethyl]carbamate
PubChem CID59011968
Molecular FormulaC14H20N6O4S
Molecular Weight368.42 g/mol
Exact Mass368.13
IUPAC Nametert-butyl N-[2-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoylamino]ethyl]carbamate
SMILESCOc1ncnc2sc(NC(=O)NCCNC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C14H20N6O4S/c1-14(2,3)24-13(22)16-6-5-15-11(21)20-12-19-8-9(23-4)17-7-18-10(8)25-12/h7H,5-6H2,1-4H3,(H,16,22)(H2,15,19,20,21)
InChIKeyZZKVFBJCMJQDRN-UHFFFAOYSA-N
XLogP1.74
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Piperazine-1-carboxylic acid (7-methoxy-thiazolo[5,4-d]pyrimidin-2-yl)-amide trifluoroacetate salt
CID 86616508
7-Methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 87456009
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
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
7-Methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-amine
CID 57476597
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
4-Amino-piperidine-1-carboxylic acid (7-methoxy-thiazolo[5,4-d]pyrimidin-2-yl)-amide
CID 59011952

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoylamino]ethyl]carbamate (CID 59011968) is tert-butyl N-[2-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoylamino]ethyl]carbamate is COc1ncnc2sc(NC(=O)NCCNC(=O)OC(C)(C)C)nc12.
What is the InChIKey of tert-butyl N-[2-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoylamino]ethyl]carbamate?
The InChIKey is ZZKVFBJCMJQDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O4S/c1-14(2,3)24-13(22)16-6-5-15-11(21)20-12-19-8-9(23-4)17-7-18-10(8)25-12/h7H,5-6H2,1-4H3,(H,16,22)(H2,15,19,20,21).
What are the key properties of tert-butyl N-[2-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoylamino]ethyl]carbamate?
tert-butyl N-[2-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoylamino]ethyl]carbamate has a molecular weight of 368.42 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoylamino]ethyl]carbamate is sourced from PubChem (CID 59011968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).