tert-butyl N-[[2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]carbamate

C24H33N7O3 — CID 169377003

IUPACtert-butyl N-[[2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]carbamate
SMILESCc1oc(-c2ccc(N3C(N)=NC(N)=NC34CCCCC4)cc2)nc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C24H33N7O3/c1-15-18(14-27-22(32)34-23(2,3)4)28-19(33-15)16-8-10-17(11-9-16)31-21(26)29-20(25)30-24(31)12-6-5-7-13-24/h8-11H,5-7,12-14H2,1-4H3,(H,27,32)(H4,25,26,29,30)
InChIKeyLNCXZZYITVDMQN-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.78
Rot. Bonds4

About tert-butyl N-[[2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]carbamate

tert-butyl N-[[2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]carbamate (PubChem CID 169377003) has the molecular formula C24H33N7O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is tert-butyl N-[[2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]carbamate
PubChem CID169377003
Molecular FormulaC24H33N7O3
Molecular Weight467.57 g/mol
Exact Mass467.26
IUPAC Nametert-butyl N-[[2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]carbamate
SMILESCc1oc(-c2ccc(N3C(N)=NC(N)=NC34CCCCC4)cc2)nc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C24H33N7O3/c1-15-18(14-27-22(32)34-23(2,3)4)28-19(33-15)16-8-10-17(11-9-16)31-21(26)29-20(25)30-24(31)12-6-5-7-13-24/h8-11H,5-7,12-14H2,1-4H3,(H,27,32)(H4,25,26,29,30)
InChIKeyLNCXZZYITVDMQN-UHFFFAOYSA-N
XLogP3.78
TPSA144.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[[2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[[2-(4-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]carbamate
CID 169336984
benzyl N-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methyl]carbamate
CID 169375009
methyl 3-amino-4-cyano-1-[4-[5-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazol-2-yl]phenyl]pyrrole-2-carboxylate
CID 168549020
2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethylbenzamide
CID 169374272
methyl 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dihydro-1H-indole-2-carboxylate
CID 169377231
[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfonylurea
CID 169373598
2-bromo-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
CID 169376493
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfinic acid
CID 169376707
5-[4-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374159
[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone
CID 169377406
5-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine chloride
CID 21177168
5-phenyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
CID 2843847

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]carbamate (CID 169377003) is tert-butyl N-[[2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]carbamate is Cc1oc(-c2ccc(N3C(N)=NC(N)=NC34CCCCC4)cc2)nc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]carbamate?
The InChIKey is LNCXZZYITVDMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O3/c1-15-18(14-27-22(32)34-23(2,3)4)28-19(33-15)16-8-10-17(11-9-16)31-21(26)29-20(25)30-24(31)12-6-5-7-13-24/h8-11H,5-7,12-14H2,1-4H3,(H,27,32)(H4,25,26,29,30).
What are the key properties of tert-butyl N-[[2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]carbamate?
tert-butyl N-[[2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]carbamate has a molecular weight of 467.57 g/mol, XLogP of 3.78, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]carbamate is sourced from PubChem (CID 169377003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).