tert-butyl N-[5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]carbamate

C20H23N5O3S — CID 133496045

IUPACtert-butyl N-[5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)CCCC2Nc1nn2c(=O)ccnc2s1
InChIInChI=1S/C20H23N5O3S/c1-20(2,3)28-19(27)22-13-7-8-14-12(11-13)5-4-6-15(14)23-17-24-25-16(26)9-10-21-18(25)29-17/h7-11,15H,4-6H2,1-3H3,(H,22,27)(H,23,24)
InChIKeyJZUBQIHFOHONSV-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.99
Rot. Bonds3

About tert-butyl N-[5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]carbamate

tert-butyl N-[5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]carbamate (PubChem CID 133496045) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is tert-butyl N-[5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]carbamate
PubChem CID133496045
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Nametert-butyl N-[5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)CCCC2Nc1nn2c(=O)ccnc2s1
InChIInChI=1S/C20H23N5O3S/c1-20(2,3)28-19(27)22-13-7-8-14-12(11-13)5-4-6-15(14)23-17-24-25-16(26)9-10-21-18(25)29-17/h7-11,15H,4-6H2,1-3H3,(H,22,27)(H,23,24)
InChIKeyJZUBQIHFOHONSV-UHFFFAOYSA-N
XLogP3.99
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]carbamate (CID 133496045) is tert-butyl N-[5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2c(c1)CCCC2Nc1nn2c(=O)ccnc2s1.
What is the InChIKey of tert-butyl N-[5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]carbamate?
The InChIKey is JZUBQIHFOHONSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-20(2,3)28-19(27)22-13-7-8-14-12(11-13)5-4-6-15(14)23-17-24-25-16(26)9-10-21-18(25)29-17/h7-11,15H,4-6H2,1-3H3,(H,22,27)(H,23,24).
What are the key properties of tert-butyl N-[5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]carbamate?
tert-butyl N-[5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]carbamate has a molecular weight of 413.50 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]carbamate is sourced from PubChem (CID 133496045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).